(Z)-18-[2-(2-aminoethylamino)ethyl-[(Z)-17-carboxyheptadec-9-enyl]amino]octadec-9-enoic acid

C40H77N3O4 — CID 87668897

IUPAC(Z)-18-[2-(2-aminoethylamino)ethyl-[(Z)-17-carboxyheptadec-9-enyl]amino]octadec-9-enoic acid
SMILESNCCNCCN(CCCCCCCC/C=C\CCCCCCCC(=O)O)CCCCCCCC/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C40H77N3O4/c41-33-34-42-35-38-43(36-29-25-21-17-13-9-5-1-3-7-11-15-19-23-27-31-39(44)45)37-30-26-22-18-14-10-6-2-4-8-12-16-20-24-28-32-40(46)47/h1-4,42H,5-38,41H2,(H,44,45)(H,46,47)/b3-1-,4-2-
InChIKeyZIHPRLPBXHWRHC-CCAGOZQPSA-N
MW664.07 g/mol
LogP10.04
Rot. Bonds39

About (Z)-18-[2-(2-aminoethylamino)ethyl-[(Z)-17-carboxyheptadec-9-enyl]amino]octadec-9-enoic acid

(Z)-18-[2-(2-aminoethylamino)ethyl-[(Z)-17-carboxyheptadec-9-enyl]amino]octadec-9-enoic acid (PubChem CID 87668897) has the molecular formula C40H77N3O4 and a molecular weight of 664.07 g/mol. Its IUPAC name is (Z)-18-[2-(2-aminoethylamino)ethyl-[(Z)-17-carboxyheptadec-9-enyl]amino]octadec-9-enoic acid.

Molecular Properties

Compound Name(Z)-18-[2-(2-aminoethylamino)ethyl-[(Z)-17-carboxyheptadec-9-enyl]amino]octadec-9-enoic acid
PubChem CID87668897
Molecular FormulaC40H77N3O4
Molecular Weight664.07 g/mol
Exact Mass663.59
IUPAC Name(Z)-18-[2-(2-aminoethylamino)ethyl-[(Z)-17-carboxyheptadec-9-enyl]amino]octadec-9-enoic acid
SMILESNCCNCCN(CCCCCCCC/C=C\CCCCCCCC(=O)O)CCCCCCCC/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C40H77N3O4/c41-33-34-42-35-38-43(36-29-25-21-17-13-9-5-1-3-7-11-15-19-23-27-31-39(44)45)37-30-26-22-18-14-10-6-2-4-8-12-16-20-24-28-32-40(46)47/h1-4,42H,5-38,41H2,(H,44,45)(H,46,47)/b3-1-,4-2-
InChIKeyZIHPRLPBXHWRHC-CCAGOZQPSA-N
XLogP10.04
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds39
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.07
LogP ≤ 510.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-18-[2-(2-aminoethylamino)ethyl-[(Z)-17-carboxyheptadec-9-enyl]amino]octadec-9-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

N'-(2-aminoethyl)ethane-1,2-diamine;(Z)-octadec-9-enoic acid
CID 6441410
N'-[2-[bis[(Z)-octadec-9-enyl]amino]ethyl]ethane-1,2-diamine
CID 88548563
(Z)-16-aminohexadec-9-enoic acid
CID 87215029
(Z)-16-aminohexadec-11-enoic acid
CID 89054374
(E)-12-aminododec-9-enoic acid
CID 134246838
(Z)-18-(diethylamino)octadec-9-enoic acid
CID 87447290
N-(2-aminoethyl)hexadecanamide;(Z)-docos-13-enoic acid
CID 174758491
14-(2-aminoethylamino)tetradecanoic acid
CID 173203671
(9Z,30Z)-nonatriaconta-9,30-dienedioic acid
CID 151731001
(9Z,33Z)-dotetraconta-9,33-dienedioic acid
CID 87211353
nonatriaconta-9,30-dienedioic acid
CID 151730999
tetradec-6-enedioic acid
CID 151545129

Frequently Asked Questions

What is the IUPAC name of (Z)-18-[2-(2-aminoethylamino)ethyl-[(Z)-17-carboxyheptadec-9-enyl]amino]octadec-9-enoic acid?
The IUPAC name of (Z)-18-[2-(2-aminoethylamino)ethyl-[(Z)-17-carboxyheptadec-9-enyl]amino]octadec-9-enoic acid (CID 87668897) is (Z)-18-[2-(2-aminoethylamino)ethyl-[(Z)-17-carboxyheptadec-9-enyl]amino]octadec-9-enoic acid.
What is the SMILES notation for (Z)-18-[2-(2-aminoethylamino)ethyl-[(Z)-17-carboxyheptadec-9-enyl]amino]octadec-9-enoic acid?
The canonical SMILES for (Z)-18-[2-(2-aminoethylamino)ethyl-[(Z)-17-carboxyheptadec-9-enyl]amino]octadec-9-enoic acid is NCCNCCN(CCCCCCCC/C=C\CCCCCCCC(=O)O)CCCCCCCC/C=C\CCCCCCCC(=O)O.
What is the InChIKey of (Z)-18-[2-(2-aminoethylamino)ethyl-[(Z)-17-carboxyheptadec-9-enyl]amino]octadec-9-enoic acid?
The InChIKey is ZIHPRLPBXHWRHC-CCAGOZQPSA-N. The full InChI is InChI=1S/C40H77N3O4/c41-33-34-42-35-38-43(36-29-25-21-17-13-9-5-1-3-7-11-15-19-23-27-31-39(44)45)37-30-26-22-18-14-10-6-2-4-8-12-16-20-24-28-32-40(46)47/h1-4,42H,5-38,41H2,(H,44,45)(H,46,47)/b3-1-,4-2-.
What are the key properties of (Z)-18-[2-(2-aminoethylamino)ethyl-[(Z)-17-carboxyheptadec-9-enyl]amino]octadec-9-enoic acid?
(Z)-18-[2-(2-aminoethylamino)ethyl-[(Z)-17-carboxyheptadec-9-enyl]amino]octadec-9-enoic acid has a molecular weight of 664.07 g/mol, XLogP of 10.04, 39 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-18-[2-(2-aminoethylamino)ethyl-[(Z)-17-carboxyheptadec-9-enyl]amino]octadec-9-enoic acid is sourced from PubChem (CID 87668897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).