2,3,5-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide;trihydrochloride

C43H90Cl3N7O2 — CID 173007460

IUPAC2,3,5-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide;trihydrochloride
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)C(N)C(N)C(=O)C(N)CCCN=C(N)N.Cl.Cl.Cl
InChIInChI=1S/C43H87N7O2.3ClH/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37-50(36-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)42(52)40(46)39(45)41(51)38(44)34-33-35-49-43(47)48;;;/h17,19,38-40H,3-16,18,20-37,44-46H2,1-2H3,(H4,47,48,49);3*1H/b19-17-;;;
InChIKeyBKHMAOXOKNEKHL-SHFIFAJNSA-N
MW843.60 g/mol
LogP10.20
Rot. Bonds39

About 2,3,5-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide;trihydrochloride

2,3,5-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide;trihydrochloride (PubChem CID 173007460) has the molecular formula C43H90Cl3N7O2 and a molecular weight of 843.60 g/mol. Its IUPAC name is 2,3,5-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide;trihydrochloride.

Molecular Properties

Compound Name2,3,5-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide;trihydrochloride
PubChem CID173007460
Molecular FormulaC43H90Cl3N7O2
Molecular Weight843.60 g/mol
Exact Mass841.62
IUPAC Name2,3,5-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide;trihydrochloride
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)C(N)C(N)C(=O)C(N)CCCN=C(N)N.Cl.Cl.Cl
InChIInChI=1S/C43H87N7O2.3ClH/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37-50(36-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)42(52)40(46)39(45)41(51)38(44)34-33-35-49-43(47)48;;;/h17,19,38-40H,3-16,18,20-37,44-46H2,1-2H3,(H4,47,48,49);3*1H/b19-17-;;;
InChIKeyBKHMAOXOKNEKHL-SHFIFAJNSA-N
XLogP10.20
TPSA179.84 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.60
LogP ≤ 510.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,5S)-2,3,5-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide
CID 156756243
N-[(Z)-octadec-9-enyl]-N-[(5R)-2,3,5-triamino-8-(diaminomethylideneamino)-4-oxooctanoyl]hexadecanamide
CID 175079746
(6R)-2,3,6-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide
CID 137459701
2-amino-N-[2-amino-3-[hexadecyl-[(Z)-octadec-9-enyl]amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide trichloride
CID 160538070
(4R)-2,4-diamino-2-(aminomethyl)-7-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-3-oxoheptanamide;trihydrochloride
CID 142476224
2-amino-N-[2-amino-3-[dodecyl(hexadecyl)amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide
CID 87104546
2-amino-N-[2-amino-3-[hexadecyl(octadecyl)amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide
CID 123539871
2,6-diamino-N-[2-[2,6-diaminohexanoyl-[(E)-octadec-9-enyl]amino]ethyl]-N-[(E)-octadec-9-enyl]hexanamide
CID 23599721
(5S)-2,3,5-triamino-8-(diaminomethylideneamino)-N-hexacosan-13-yl-4-oxooctanamide
CID 87108684
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;icosa-2,4,6,8,10-pentaenoic acid
CID 87895069
(2S)-6-amino-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide
CID 142476227
(2S)-6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide
CID 173101884

Frequently Asked Questions

What is the IUPAC name of 2,3,5-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide;trihydrochloride?
The IUPAC name of 2,3,5-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide;trihydrochloride (CID 173007460) is 2,3,5-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide;trihydrochloride.
What is the SMILES notation for 2,3,5-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide;trihydrochloride?
The canonical SMILES for 2,3,5-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide;trihydrochloride is CCCCCCCC/C=C\CCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)C(N)C(N)C(=O)C(N)CCCN=C(N)N.Cl.Cl.Cl.
What is the InChIKey of 2,3,5-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide;trihydrochloride?
The InChIKey is BKHMAOXOKNEKHL-SHFIFAJNSA-N. The full InChI is InChI=1S/C43H87N7O2.3ClH/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37-50(36-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)42(52)40(46)39(45)41(51)38(44)34-33-35-49-43(47)48;;;/h17,19,38-40H,3-16,18,20-37,44-46H2,1-2H3,(H4,47,48,49);3*1H/b19-17-;;;.
What are the key properties of 2,3,5-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide;trihydrochloride?
2,3,5-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide;trihydrochloride has a molecular weight of 843.60 g/mol, XLogP of 10.20, 39 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide;trihydrochloride is sourced from PubChem (CID 173007460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).