3-(dimethylamino)-N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]propanamide;3-(dimethylamino)propanoic acid;(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-amine;hydrochloride

C86H163ClN4O3 — CID 162018927

IUPAC3-(dimethylamino)-N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]propanamide;3-(dimethylamino)propanoic acid;(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-amine;hydrochloride
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)CNC(=O)CCN(C)C.CCCCC/C=C\C/C=C\CCCCCCCCC(CN)CCCCCCCC/C=C\C/C=C\CCCCC.CN(C)CCC(=O)O.Cl
InChIInChI=1S/C43H80N2O.C38H71N.C5H11NO2.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(41-44-43(46)39-40-45(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(37-39)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-6(2)4-3-5(7)8;/h13-16,19-22,42H,5-12,17-18,23-41H2,1-4H3,(H,44,46);11-14,17-20,38H,3-10,15-16,21-37,39H2,1-2H3;3-4H2,1-2H3,(H,7,8);1H/b15-13-,16-14-,21-19-,22-20-;13-11-,14-12-,19-17-,20-18-;;
InChIKeyRZMKHFGUBKXORN-NBSLFAOHSA-N
MW1336.73 g/mol
LogP26.49
Rot. Bonds69

About 3-(dimethylamino)-N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]propanamide;3-(dimethylamino)propanoic acid;(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-amine;hydrochloride

3-(dimethylamino)-N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]propanamide;3-(dimethylamino)propanoic acid;(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-amine;hydrochloride (PubChem CID 162018927) has the molecular formula C86H163ClN4O3 and a molecular weight of 1336.73 g/mol. Its IUPAC name is 3-(dimethylamino)-N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]propanamide;3-(dimethylamino)propanoic acid;(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(dimethylamino)-N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]propanamide;3-(dimethylamino)propanoic acid;(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-amine;hydrochloride
PubChem CID162018927
Molecular FormulaC86H163ClN4O3
Molecular Weight1336.73 g/mol
Exact Mass1335.24
IUPAC Name3-(dimethylamino)-N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]propanamide;3-(dimethylamino)propanoic acid;(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-amine;hydrochloride
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)CNC(=O)CCN(C)C.CCCCC/C=C\C/C=C\CCCCCCCCC(CN)CCCCCCCC/C=C\C/C=C\CCCCC.CN(C)CCC(=O)O.Cl
InChIInChI=1S/C43H80N2O.C38H71N.C5H11NO2.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(41-44-43(46)39-40-45(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(37-39)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-6(2)4-3-5(7)8;/h13-16,19-22,42H,5-12,17-18,23-41H2,1-4H3,(H,44,46);11-14,17-20,38H,3-10,15-16,21-37,39H2,1-2H3;3-4H2,1-2H3,(H,7,8);1H/b15-13-,16-14-,21-19-,22-20-;13-11-,14-12-,19-17-,20-18-;;
InChIKeyRZMKHFGUBKXORN-NBSLFAOHSA-N
XLogP26.49
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds69
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001336.73
LogP ≤ 526.49
H-Bond Donors ≤ 53
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 3-(dimethylamino)-N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]propanamide;3-(dimethylamino)propanoic acid;(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-amine;hydrochloride with MolForge

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Related Compounds

3-(dimethylamino)-N-[(11Z,14Z)-2-[(Z)-heptadec-9-enyl]icosa-11,14-dienyl]propanamide
CID 130459049
3-(dimethylamino)propyl N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]carbamate;molecular hydrogen
CID 143992108
3-(methylamino)-N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]propanamide
CID 139380852
3-(dimethylamino)-N-[(25Z,28Z)-tetratriaconta-25,28-dien-16-yl]propanamide
CID 166762826
(9Z,12Z)-N-(3-amino-2-hydroxypropyl)octadeca-9,12-dienamide
CID 135070978
N-[2-(dimethylamino)ethyl]icosa-5,8,11,14-tetraenamide
CID 90799931
(20Z,23Z)-10-[2-[methyl(propan-2-yl)amino]ethyl]nonacosa-20,23-dienoic acid
CID 146462834
2-(dimethylamino)ethyl (13Z,16Z)-4-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-13,16-dienoate
CID 58069623
(15Z,18Z)-N,N-dimethyl-6-octadeca-9,12-dienyltetracosa-15,18-dien-1-amine
CID 171447799
3-[2-(dimethylamino)ethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-3-oxopropyl]amino]-N-[(9Z,12Z)-octadeca-9,12-dienyl]propanamide
CID 164813974
2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]acetic acid
CID 5353808
N-[(octadeca-9,12-dienoylamino)methyl]octadeca-9,12-dienamide
CID 54300441

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]propanamide;3-(dimethylamino)propanoic acid;(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-amine;hydrochloride?
The IUPAC name of 3-(dimethylamino)-N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]propanamide;3-(dimethylamino)propanoic acid;(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-amine;hydrochloride (CID 162018927) is 3-(dimethylamino)-N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]propanamide;3-(dimethylamino)propanoic acid;(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-amine;hydrochloride.
What is the SMILES notation for 3-(dimethylamino)-N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]propanamide;3-(dimethylamino)propanoic acid;(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-amine;hydrochloride?
The canonical SMILES for 3-(dimethylamino)-N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]propanamide;3-(dimethylamino)propanoic acid;(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-amine;hydrochloride is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)CNC(=O)CCN(C)C.CCCCC/C=C\C/C=C\CCCCCCCCC(CN)CCCCCCCC/C=C\C/C=C\CCCCC.CN(C)CCC(=O)O.Cl.
What is the InChIKey of 3-(dimethylamino)-N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]propanamide;3-(dimethylamino)propanoic acid;(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-amine;hydrochloride?
The InChIKey is RZMKHFGUBKXORN-NBSLFAOHSA-N. The full InChI is InChI=1S/C43H80N2O.C38H71N.C5H11NO2.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(41-44-43(46)39-40-45(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(37-39)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-6(2)4-3-5(7)8;/h13-16,19-22,42H,5-12,17-18,23-41H2,1-4H3,(H,44,46);11-14,17-20,38H,3-10,15-16,21-37,39H2,1-2H3;3-4H2,1-2H3,(H,7,8);1H/b15-13-,16-14-,21-19-,22-20-;13-11-,14-12-,19-17-,20-18-;;.
What are the key properties of 3-(dimethylamino)-N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]propanamide;3-(dimethylamino)propanoic acid;(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-amine;hydrochloride?
3-(dimethylamino)-N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]propanamide;3-(dimethylamino)propanoic acid;(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-amine;hydrochloride has a molecular weight of 1336.73 g/mol, XLogP of 26.49, 69 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]propanamide;3-(dimethylamino)propanoic acid;(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-amine;hydrochloride is sourced from PubChem (CID 162018927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).