[1-[3-(heptadecanoylamino)propyl]triazol-4-yl]methyl 3-[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoate;octahydrochloride

C70H144Cl8N16O15 — CID 56954300

IUPAC[1-[3-(heptadecanoylamino)propyl]triazol-4-yl]methyl 3-[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoate;octahydrochloride
SMILESCCCCCCCCCCCCCCCCC(=O)NCCCn1cc(COC(=O)C(C)(COC(=O)C(C)(COC(=O)NCCCN(C)CCCN)COC(=O)NCCCN(C)CCCN)COC(=O)C(C)(COC(=O)NCCCN(C)CCCN)COC(=O)NCCCN(C)CCCN)nn1.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl
InChIInChI=1S/C70H136N16O15.8ClH/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32-60(87)75-37-31-50-86-51-59(80-81-86)52-95-61(88)68(2,53-96-62(89)69(3,55-98-64(91)76-38-27-46-82(5)42-23-33-71)56-99-65(92)77-39-28-47-83(6)43-24-34-72)54-97-63(90)70(4,57-100-66(93)78-40-29-48-84(7)44-25-35-73)58-101-67(94)79-41-30-49-85(8)45-26-36-74;;;;;;;;/h51H,9-50,52-58,71-74H2,1-8H3,(H,75,87)(H,76,91)(H,77,92)(H,78,93)(H,79,94);8*1H
InChIKeyRFKQRYIQWORIKF-UHFFFAOYSA-N
MW1733.64 g/mol
LogP8.77
Rot. Bonds64

About [1-[3-(heptadecanoylamino)propyl]triazol-4-yl]methyl 3-[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoate;octahydrochloride

[1-[3-(heptadecanoylamino)propyl]triazol-4-yl]methyl 3-[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoate;octahydrochloride (PubChem CID 56954300) has the molecular formula C70H144Cl8N16O15 and a molecular weight of 1733.64 g/mol. Its IUPAC name is [1-[3-(heptadecanoylamino)propyl]triazol-4-yl]methyl 3-[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoate;octahydrochloride.

Molecular Properties

Compound Name[1-[3-(heptadecanoylamino)propyl]triazol-4-yl]methyl 3-[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoate;octahydrochloride
PubChem CID56954300
Molecular FormulaC70H144Cl8N16O15
Molecular Weight1733.64 g/mol
Exact Mass1728.85
IUPAC Name[1-[3-(heptadecanoylamino)propyl]triazol-4-yl]methyl 3-[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoate;octahydrochloride
SMILESCCCCCCCCCCCCCCCCC(=O)NCCCn1cc(COC(=O)C(C)(COC(=O)C(C)(COC(=O)NCCCN(C)CCCN)COC(=O)NCCCN(C)CCCN)COC(=O)C(C)(COC(=O)NCCCN(C)CCCN)COC(=O)NCCCN(C)CCCN)nn1.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl
InChIInChI=1S/C70H136N16O15.8ClH/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32-60(87)75-37-31-50-86-51-59(80-81-86)52-95-61(88)68(2,53-96-62(89)69(3,55-98-64(91)76-38-27-46-82(5)42-23-33-71)56-99-65(92)77-39-28-47-83(6)43-24-34-72)54-97-63(90)70(4,57-100-66(93)78-40-29-48-84(7)44-25-35-73)58-101-67(94)79-41-30-49-85(8)45-26-36-74;;;;;;;;/h51H,9-50,52-58,71-74H2,1-8H3,(H,75,87)(H,76,91)(H,77,92)(H,78,93)(H,79,94);8*1H
InChIKeyRFKQRYIQWORIKF-UHFFFAOYSA-N
XLogP8.77
TPSA409.07 Ų
H-Bond Donors9
H-Bond Acceptors26
Rotatable Bonds64
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001733.64
LogP ≤ 58.77
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [1-[3-(heptadecanoylamino)propyl]triazol-4-yl]methyl 3-[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoate;octahydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[4-(aminomethyl)triazol-1-yl]propyl]pentanamide
CID 167455307
N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[[1-[(Z)-octadec-9-enyl]triazol-4-yl]methyl]amino]propanoylamino]ethyl]amino]propanoylamino]ethyl]amino]propanamide
CID 170389597
N-butyl-4-[4-(phenoxymethyl)triazol-1-yl]butanamide
CID 119055237
ethane;N-[3-(4-ethyltriazol-1-yl)propyl]-6-phosphanylhexanamide
CID 153389003
3-[3-[4-(methoxymethyl)triazol-1-yl]propylamino]-3-oxopropane-1-thiolate
CID 144515281
N-[3-[2-hydroxyethyl(methyl)amino]propyl]pentadecanamide
CID 102462917
2-(hexadecanoylamino)-5-oxo-5-[2-[2-[2-[4-[2-(pentylcarbamoyloxy)ethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 164970663
9-(1-decyltriazol-4-yl)nonyl 3,5-bis[6-(hexylamino)-6-oxohexoxy]benzoate
CID 101476796
N-[2-[1-(3-aminopropyl)triazol-4-yl]ethyl]propanamide;ethane
CID 163400080
ethyl 5-[4-(acetyloxymethyl)triazol-1-yl]pentanoate
CID 71503779
3-[5-[3-[4-[[2-(3-aminopropyl)-5-[[6-(6-hydroxyhexylamino)-6-oxohexyl]carbamoyl]-3-[[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
CID 155197101
6-amino-N-pentylhexanamide;hydrochloride
CID 51041459

Frequently Asked Questions

What is the IUPAC name of [1-[3-(heptadecanoylamino)propyl]triazol-4-yl]methyl 3-[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoate;octahydrochloride?
The IUPAC name of [1-[3-(heptadecanoylamino)propyl]triazol-4-yl]methyl 3-[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoate;octahydrochloride (CID 56954300) is [1-[3-(heptadecanoylamino)propyl]triazol-4-yl]methyl 3-[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoate;octahydrochloride.
What is the SMILES notation for [1-[3-(heptadecanoylamino)propyl]triazol-4-yl]methyl 3-[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoate;octahydrochloride?
The canonical SMILES for [1-[3-(heptadecanoylamino)propyl]triazol-4-yl]methyl 3-[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoate;octahydrochloride is CCCCCCCCCCCCCCCCC(=O)NCCCn1cc(COC(=O)C(C)(COC(=O)C(C)(COC(=O)NCCCN(C)CCCN)COC(=O)NCCCN(C)CCCN)COC(=O)C(C)(COC(=O)NCCCN(C)CCCN)COC(=O)NCCCN(C)CCCN)nn1.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.
What is the InChIKey of [1-[3-(heptadecanoylamino)propyl]triazol-4-yl]methyl 3-[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoate;octahydrochloride?
The InChIKey is RFKQRYIQWORIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H136N16O15.8ClH/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32-60(87)75-37-31-50-86-51-59(80-81-86)52-95-61(88)68(2,53-96-62(89)69(3,55-98-64(91)76-38-27-46-82(5)42-23-33-71)56-99-65(92)77-39-28-47-83(6)43-24-34-72)54-97-63(90)70(4,57-100-66(93)78-40-29-48-84(7)44-25-35-73)58-101-67(94)79-41-30-49-85(8)45-26-36-74;;;;;;;;/h51H,9-50,52-58,71-74H2,1-8H3,(H,75,87)(H,76,91)(H,77,92)(H,78,93)(H,79,94);8*1H.
What are the key properties of [1-[3-(heptadecanoylamino)propyl]triazol-4-yl]methyl 3-[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoate;octahydrochloride?
[1-[3-(heptadecanoylamino)propyl]triazol-4-yl]methyl 3-[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoate;octahydrochloride has a molecular weight of 1733.64 g/mol, XLogP of 8.77, 64 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(heptadecanoylamino)propyl]triazol-4-yl]methyl 3-[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoate;octahydrochloride is sourced from PubChem (CID 56954300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).