(9Z,12Z)-N-[3-(1H-imidazol-5-yl)-1-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-1-oxopropan-2-yl]octadeca-9,12-dienamide

C42H72N4O2 — CID 70937582

IUPAC(9Z,12Z)-N-[3-(1H-imidazol-5-yl)-1-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-1-oxopropan-2-yl]octadeca-9,12-dienamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCCNC(=O)C(Cc1cnc[nH]1)NC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C42H72N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-42(48)40(36-39-37-43-38-45-39)46-41(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37-38,40H,3-10,15-16,21-36H2,1-2H3,(H,43,45)(H,44,48)(H,46,47)/b13-11-,14-12-,19-17-,20-18-
InChIKeyQFJIGDDJPFLCBP-MAZCIEHSSA-N
MW665.06 g/mol
LogP11.18
Rot. Bonds33

About (9Z,12Z)-N-[3-(1H-imidazol-5-yl)-1-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-1-oxopropan-2-yl]octadeca-9,12-dienamide

(9Z,12Z)-N-[3-(1H-imidazol-5-yl)-1-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-1-oxopropan-2-yl]octadeca-9,12-dienamide (PubChem CID 70937582) has the molecular formula C42H72N4O2 and a molecular weight of 665.06 g/mol. Its IUPAC name is (9Z,12Z)-N-[3-(1H-imidazol-5-yl)-1-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-1-oxopropan-2-yl]octadeca-9,12-dienamide.

Molecular Properties

Compound Name(9Z,12Z)-N-[3-(1H-imidazol-5-yl)-1-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-1-oxopropan-2-yl]octadeca-9,12-dienamide
PubChem CID70937582
Molecular FormulaC42H72N4O2
Molecular Weight665.06 g/mol
Exact Mass664.57
IUPAC Name(9Z,12Z)-N-[3-(1H-imidazol-5-yl)-1-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-1-oxopropan-2-yl]octadeca-9,12-dienamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCCNC(=O)C(Cc1cnc[nH]1)NC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C42H72N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-42(48)40(36-39-37-43-38-45-39)46-41(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37-38,40H,3-10,15-16,21-36H2,1-2H3,(H,43,45)(H,44,48)(H,46,47)/b13-11-,14-12-,19-17-,20-18-
InChIKeyQFJIGDDJPFLCBP-MAZCIEHSSA-N
XLogP11.18
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.06
LogP ≤ 511.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (9Z,12Z)-N-[3-(1H-imidazol-5-yl)-1-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-1-oxopropan-2-yl]octadeca-9,12-dienamide with MolForge

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Related Compounds

N-[3-(1H-imidazol-5-yl)-1-[[(E)-octadec-9-enyl]amino]-1-oxopropan-2-yl]octadecanamide
CID 59866761
N-[3-(1H-imidazol-5-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]tetradecanamide
CID 123905839
(2S)-3-(1H-imidazol-5-yl)-2-(octadeca-9,12-dienoylamino)propanoic acid
CID 171776534
(2S)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 171116841
(2R)-3-(1H-imidazol-5-yl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid
CID 135239989
(2S)-2-[[(Z)-icos-11-enoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 171116846
3-(1H-imidazol-5-yl)-2-[[(E)-tetracos-15-enoyl]amino]propanoic acid
CID 156963109
(2S)-2-(3-aminopropanoylamino)-N-hexyl-3-(1H-imidazol-5-yl)propanamide
CID 50942618
2-[[2-[[(2S)-2-(hexadecanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetic acid
CID 175700099
(2S)-3-(1H-imidazol-5-yl)-2-(octadeca-9,12,15-trienoylamino)propanoic acid
CID 171776522
N-[(2S)-1-(5-aminopentylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide
CID 11556284
N-[1-(3-aminopropylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide
CID 16657359

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-N-[3-(1H-imidazol-5-yl)-1-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-1-oxopropan-2-yl]octadeca-9,12-dienamide?
The IUPAC name of (9Z,12Z)-N-[3-(1H-imidazol-5-yl)-1-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-1-oxopropan-2-yl]octadeca-9,12-dienamide (CID 70937582) is (9Z,12Z)-N-[3-(1H-imidazol-5-yl)-1-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-1-oxopropan-2-yl]octadeca-9,12-dienamide.
What is the SMILES notation for (9Z,12Z)-N-[3-(1H-imidazol-5-yl)-1-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-1-oxopropan-2-yl]octadeca-9,12-dienamide?
The canonical SMILES for (9Z,12Z)-N-[3-(1H-imidazol-5-yl)-1-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-1-oxopropan-2-yl]octadeca-9,12-dienamide is CCCCC/C=C\C/C=C\CCCCCCCCNC(=O)C(Cc1cnc[nH]1)NC(=O)CCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of (9Z,12Z)-N-[3-(1H-imidazol-5-yl)-1-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-1-oxopropan-2-yl]octadeca-9,12-dienamide?
The InChIKey is QFJIGDDJPFLCBP-MAZCIEHSSA-N. The full InChI is InChI=1S/C42H72N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-42(48)40(36-39-37-43-38-45-39)46-41(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37-38,40H,3-10,15-16,21-36H2,1-2H3,(H,43,45)(H,44,48)(H,46,47)/b13-11-,14-12-,19-17-,20-18-.
What are the key properties of (9Z,12Z)-N-[3-(1H-imidazol-5-yl)-1-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-1-oxopropan-2-yl]octadeca-9,12-dienamide?
(9Z,12Z)-N-[3-(1H-imidazol-5-yl)-1-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-1-oxopropan-2-yl]octadeca-9,12-dienamide has a molecular weight of 665.06 g/mol, XLogP of 11.18, 33 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-N-[3-(1H-imidazol-5-yl)-1-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-1-oxopropan-2-yl]octadeca-9,12-dienamide is sourced from PubChem (CID 70937582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).