N-[1,7-diamino-4-(3-aminopropyl)heptan-4-yl]dodecanamide;trihydrochloride

C22H51Cl3N4O — CID 24905581

IUPACN-[1,7-diamino-4-(3-aminopropyl)heptan-4-yl]dodecanamide;trihydrochloride
SMILESCCCCCCCCCCCC(=O)NC(CCCN)(CCCN)CCCN.Cl.Cl.Cl
InChIInChI=1S/C22H48N4O.3ClH/c1-2-3-4-5-6-7-8-9-10-14-21(27)26-22(15-11-18-23,16-12-19-24)17-13-20-25;;;/h2-20,23-25H2,1H3,(H,26,27);3*1H
InChIKeyRAMIMJFPHFGRHF-UHFFFAOYSA-N
MW494.04 g/mol
LogP5.24
Rot. Bonds20

About N-[1,7-diamino-4-(3-aminopropyl)heptan-4-yl]dodecanamide;trihydrochloride

N-[1,7-diamino-4-(3-aminopropyl)heptan-4-yl]dodecanamide;trihydrochloride (PubChem CID 24905581) has the molecular formula C22H51Cl3N4O and a molecular weight of 494.04 g/mol. Its IUPAC name is N-[1,7-diamino-4-(3-aminopropyl)heptan-4-yl]dodecanamide;trihydrochloride.

Molecular Properties

Compound NameN-[1,7-diamino-4-(3-aminopropyl)heptan-4-yl]dodecanamide;trihydrochloride
PubChem CID24905581
Molecular FormulaC22H51Cl3N4O
Molecular Weight494.04 g/mol
Exact Mass492.31
IUPAC NameN-[1,7-diamino-4-(3-aminopropyl)heptan-4-yl]dodecanamide;trihydrochloride
SMILESCCCCCCCCCCCC(=O)NC(CCCN)(CCCN)CCCN.Cl.Cl.Cl
InChIInChI=1S/C22H48N4O.3ClH/c1-2-3-4-5-6-7-8-9-10-14-21(27)26-22(15-11-18-23,16-12-19-24)17-13-20-25;;;/h2-20,23-25H2,1H3,(H,26,27);3*1H
InChIKeyRAMIMJFPHFGRHF-UHFFFAOYSA-N
XLogP5.24
TPSA107.16 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.04
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-[1,7-diamino-4-(3-aminopropyl)heptan-4-yl]octadec-8-enamide;trihydrochloride
CID 24905450
(8Z,11Z)-N-[1,7-diamino-4-(3-aminopropyl)heptan-4-yl]octadeca-8,11-dienamide
CID 24905453
N-[3-(aminomethyl)pentan-3-yl]octanamide
CID 63767635
[3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(dodecanoylamino)propyl] 4-aminobutanoate
CID 25270103
4-(2-carboxyethyl)-4-(hexanoylamino)heptanedioic acid
CID 102045445
N-(1-amino-3-hydroxyhexan-3-yl)dodecanamide
CID 87068240
N-(1-amino-3-methylpentan-3-yl)nonanamide
CID 106164392
4-(6-aminohexanoylamino)-4-(2-carboxyethyl)heptanedioic acid
CID 146233912
N-[3-(hydroxymethyl)pentan-3-yl]dodecanamide
CID 65427888
N-[3-(hydroxymethyl)pentan-3-yl]octanamide
CID 55082633
(2R)-2-(4-aminobutyl)-2-(dodecanoylamino)-3-oxotetradecanoic acid
CID 54251917
5-amino-N-dodecylpentanamide;hydrochloride
CID 135363918

Frequently Asked Questions

What is the IUPAC name of N-[1,7-diamino-4-(3-aminopropyl)heptan-4-yl]dodecanamide;trihydrochloride?
The IUPAC name of N-[1,7-diamino-4-(3-aminopropyl)heptan-4-yl]dodecanamide;trihydrochloride (CID 24905581) is N-[1,7-diamino-4-(3-aminopropyl)heptan-4-yl]dodecanamide;trihydrochloride.
What is the SMILES notation for N-[1,7-diamino-4-(3-aminopropyl)heptan-4-yl]dodecanamide;trihydrochloride?
The canonical SMILES for N-[1,7-diamino-4-(3-aminopropyl)heptan-4-yl]dodecanamide;trihydrochloride is CCCCCCCCCCCC(=O)NC(CCCN)(CCCN)CCCN.Cl.Cl.Cl.
What is the InChIKey of N-[1,7-diamino-4-(3-aminopropyl)heptan-4-yl]dodecanamide;trihydrochloride?
The InChIKey is RAMIMJFPHFGRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H48N4O.3ClH/c1-2-3-4-5-6-7-8-9-10-14-21(27)26-22(15-11-18-23,16-12-19-24)17-13-20-25;;;/h2-20,23-25H2,1H3,(H,26,27);3*1H.
What are the key properties of N-[1,7-diamino-4-(3-aminopropyl)heptan-4-yl]dodecanamide;trihydrochloride?
N-[1,7-diamino-4-(3-aminopropyl)heptan-4-yl]dodecanamide;trihydrochloride has a molecular weight of 494.04 g/mol, XLogP of 5.24, 20 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,7-diamino-4-(3-aminopropyl)heptan-4-yl]dodecanamide;trihydrochloride is sourced from PubChem (CID 24905581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).