(Z)-N-(4-carbamimidoylphenyl)-2-[(Z)-hexadec-7-enyl]icos-11-enamide

C43H75N3O — CID 138500389

IUPAC(Z)-N-(4-carbamimidoylphenyl)-2-[(Z)-hexadec-7-enyl]icos-11-enamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)C(CCCCCC/C=C\CCCCCCCC)CCCCCCCC/C=C\CCCCCCCC)cc1
InChIInChI=1S/C43H75N3O/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-40(43(47)46-41-37-35-39(36-38-41)42(44)45)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17-19,21,35-38,40H,3-16,20,22-34H2,1-2H3,(H3,44,45)(H,46,47)/b19-17-,21-18-
InChIKeyQANSAZKAVMODIF-HWSICPKZSA-N
MW650.09 g/mol
LogP13.60
Rot. Bonds33

About (Z)-N-(4-carbamimidoylphenyl)-2-[(Z)-hexadec-7-enyl]icos-11-enamide

(Z)-N-(4-carbamimidoylphenyl)-2-[(Z)-hexadec-7-enyl]icos-11-enamide (PubChem CID 138500389) has the molecular formula C43H75N3O and a molecular weight of 650.09 g/mol. Its IUPAC name is (Z)-N-(4-carbamimidoylphenyl)-2-[(Z)-hexadec-7-enyl]icos-11-enamide.

Molecular Properties

Compound Name(Z)-N-(4-carbamimidoylphenyl)-2-[(Z)-hexadec-7-enyl]icos-11-enamide
PubChem CID138500389
Molecular FormulaC43H75N3O
Molecular Weight650.09 g/mol
Exact Mass649.59
IUPAC Name(Z)-N-(4-carbamimidoylphenyl)-2-[(Z)-hexadec-7-enyl]icos-11-enamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)C(CCCCCC/C=C\CCCCCCCC)CCCCCCCC/C=C\CCCCCCCC)cc1
InChIInChI=1S/C43H75N3O/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-40(43(47)46-41-37-35-39(36-38-41)42(44)45)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17-19,21,35-38,40H,3-16,20,22-34H2,1-2H3,(H3,44,45)(H,46,47)/b19-17-,21-18-
InChIKeyQANSAZKAVMODIF-HWSICPKZSA-N
XLogP13.60
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.09
LogP ≤ 513.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

N,N'-bis(4-carbamimidoylphenyl)dodecanediamide
CID 46883527
N-(4-carbamimidoylphenyl)-2,3,3-trimethylbutanamide
CID 143855441
3,5-bis(2-hexyldecanoylamino)benzamide
CID 19030364
2-hexadecylicos-11-enamide
CID 173011844
N,N'-bis(4-carbamimidoylphenyl)pentanediamide;dihydrochloride
CID 15954191
N'-(4-carbamimidoylphenyl)propanediamide
CID 142702544
N-(4-carbamimidoylphenyl)acetamide;hydrochloride
CID 171776366
4-hexanoylbenzenecarboximidamide
CID 57228852
ethyl 4-(hexadec-2-enylamino)benzoate
CID 54137787
methane;(Z)-N-methylsulfonyl-2-[(Z)-octadec-9-enyl]icos-11-enamide
CID 167680012
2-ethyl-N-(4-fluorophenyl)heptanamide
CID 130290912
2-ethyldocos-13-enamide
CID 173006662

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-carbamimidoylphenyl)-2-[(Z)-hexadec-7-enyl]icos-11-enamide?
The IUPAC name of (Z)-N-(4-carbamimidoylphenyl)-2-[(Z)-hexadec-7-enyl]icos-11-enamide (CID 138500389) is (Z)-N-(4-carbamimidoylphenyl)-2-[(Z)-hexadec-7-enyl]icos-11-enamide.
What is the SMILES notation for (Z)-N-(4-carbamimidoylphenyl)-2-[(Z)-hexadec-7-enyl]icos-11-enamide?
The canonical SMILES for (Z)-N-(4-carbamimidoylphenyl)-2-[(Z)-hexadec-7-enyl]icos-11-enamide is [H]/N=C(\N)c1ccc(NC(=O)C(CCCCCC/C=C\CCCCCCCC)CCCCCCCC/C=C\CCCCCCCC)cc1.
What is the InChIKey of (Z)-N-(4-carbamimidoylphenyl)-2-[(Z)-hexadec-7-enyl]icos-11-enamide?
The InChIKey is QANSAZKAVMODIF-HWSICPKZSA-N. The full InChI is InChI=1S/C43H75N3O/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-40(43(47)46-41-37-35-39(36-38-41)42(44)45)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17-19,21,35-38,40H,3-16,20,22-34H2,1-2H3,(H3,44,45)(H,46,47)/b19-17-,21-18-.
What are the key properties of (Z)-N-(4-carbamimidoylphenyl)-2-[(Z)-hexadec-7-enyl]icos-11-enamide?
(Z)-N-(4-carbamimidoylphenyl)-2-[(Z)-hexadec-7-enyl]icos-11-enamide has a molecular weight of 650.09 g/mol, XLogP of 13.60, 33 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-carbamimidoylphenyl)-2-[(Z)-hexadec-7-enyl]icos-11-enamide is sourced from PubChem (CID 138500389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).