(13Z)-N-(1-cyclohexa-1,5-dien-1-yl-3-methylbut-3-en-2-yl)icosa-1,13-dien-2-amine;ethane

C37H71N — CID 177345536

IUPAC(13Z)-N-(1-cyclohexa-1,5-dien-1-yl-3-methylbut-3-en-2-yl)icosa-1,13-dien-2-amine;ethane
SMILESC=C(CCCCCCCCCC/C=C\CCCCCC)NC(CC1=CCCC=C1)C(=C)C.CC.CC.CC
InChIInChI=1S/C31H53N.3C2H6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-29(4)32-31(28(2)3)27-30-25-22-20-23-26-30;3*1-2/h10-11,22,25-26,31-32H,2,4-9,12-21,23-24,27H2,1,3H3;3*1-2H3/b11-10-;;;
InChIKeyNKAYBXWCVHDLHZ-RVVQQURLSA-N
MW529.98 g/mol
LogP13.21
Rot. Bonds21

About (13Z)-N-(1-cyclohexa-1,5-dien-1-yl-3-methylbut-3-en-2-yl)icosa-1,13-dien-2-amine;ethane

(13Z)-N-(1-cyclohexa-1,5-dien-1-yl-3-methylbut-3-en-2-yl)icosa-1,13-dien-2-amine;ethane (PubChem CID 177345536) has the molecular formula C37H71N and a molecular weight of 529.98 g/mol. Its IUPAC name is (13Z)-N-(1-cyclohexa-1,5-dien-1-yl-3-methylbut-3-en-2-yl)icosa-1,13-dien-2-amine;ethane.

Molecular Properties

Compound Name(13Z)-N-(1-cyclohexa-1,5-dien-1-yl-3-methylbut-3-en-2-yl)icosa-1,13-dien-2-amine;ethane
PubChem CID177345536
Molecular FormulaC37H71N
Molecular Weight529.98 g/mol
Exact Mass529.56
IUPAC Name(13Z)-N-(1-cyclohexa-1,5-dien-1-yl-3-methylbut-3-en-2-yl)icosa-1,13-dien-2-amine;ethane
SMILESC=C(CCCCCCCCCC/C=C\CCCCCC)NC(CC1=CCCC=C1)C(=C)C.CC.CC.CC
InChIInChI=1S/C31H53N.3C2H6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-29(4)32-31(28(2)3)27-30-25-22-20-23-26-30;3*1-2/h10-11,22,25-26,31-32H,2,4-9,12-21,23-24,27H2,1,3H3;3*1-2H3/b11-10-;;;
InChIKeyNKAYBXWCVHDLHZ-RVVQQURLSA-N
XLogP13.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.98
LogP ≤ 513.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (13Z)-N-(1-cyclohexa-1,5-dien-1-yl-3-methylbut-3-en-2-yl)icosa-1,13-dien-2-amine;ethane with MolForge

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Related Compounds

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CID 89399914
(6E,12E,15E)-N-methylhenicosa-1,6,12,15-tetraen-2-amine
CID 166889637
(Z)-N-[(1S,2R)-2-[[(14Z)-tricosa-1,14-dien-2-yl]amino]cyclopentyl]docos-13-enamide
CID 89399907
2-(1-cyclohexa-1,5-dien-1-ylethenyl)-4-ethyl-1-methylbenzene;ethane;(Z)-3-methyloct-2-ene
CID 143141723
(4E)-2,3-dimethyldodeca-1,4-diene;ethane
CID 145000899
methyl (2R)-3-[[(2R)-3-methoxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl]disulfanyl]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate
CID 126512520
N-[1-[4-[1-[[(Z)-octadec-9-enoyl]amino]propyl]piperazin-1-yl]propyl]octadec-9-enamide
CID 175579262
(2S)-3-(4-hydroxyphenyl)-2-(icosa-11,14-dienoylamino)propanoic acid
CID 6709846
(Z)-tricos-15-enamide
CID 155109212
(Z)-heptadec-7-en-2-one
CID 90307080
henicos-9-en-2-one
CID 91100997
octadec-9-enamide
CID 75990485

Frequently Asked Questions

What is the IUPAC name of (13Z)-N-(1-cyclohexa-1,5-dien-1-yl-3-methylbut-3-en-2-yl)icosa-1,13-dien-2-amine;ethane?
The IUPAC name of (13Z)-N-(1-cyclohexa-1,5-dien-1-yl-3-methylbut-3-en-2-yl)icosa-1,13-dien-2-amine;ethane (CID 177345536) is (13Z)-N-(1-cyclohexa-1,5-dien-1-yl-3-methylbut-3-en-2-yl)icosa-1,13-dien-2-amine;ethane.
What is the SMILES notation for (13Z)-N-(1-cyclohexa-1,5-dien-1-yl-3-methylbut-3-en-2-yl)icosa-1,13-dien-2-amine;ethane?
The canonical SMILES for (13Z)-N-(1-cyclohexa-1,5-dien-1-yl-3-methylbut-3-en-2-yl)icosa-1,13-dien-2-amine;ethane is C=C(CCCCCCCCCC/C=C\CCCCCC)NC(CC1=CCCC=C1)C(=C)C.CC.CC.CC.
What is the InChIKey of (13Z)-N-(1-cyclohexa-1,5-dien-1-yl-3-methylbut-3-en-2-yl)icosa-1,13-dien-2-amine;ethane?
The InChIKey is NKAYBXWCVHDLHZ-RVVQQURLSA-N. The full InChI is InChI=1S/C31H53N.3C2H6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-29(4)32-31(28(2)3)27-30-25-22-20-23-26-30;3*1-2/h10-11,22,25-26,31-32H,2,4-9,12-21,23-24,27H2,1,3H3;3*1-2H3/b11-10-;;;.
What are the key properties of (13Z)-N-(1-cyclohexa-1,5-dien-1-yl-3-methylbut-3-en-2-yl)icosa-1,13-dien-2-amine;ethane?
(13Z)-N-(1-cyclohexa-1,5-dien-1-yl-3-methylbut-3-en-2-yl)icosa-1,13-dien-2-amine;ethane has a molecular weight of 529.98 g/mol, XLogP of 13.21, 21 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (13Z)-N-(1-cyclohexa-1,5-dien-1-yl-3-methylbut-3-en-2-yl)icosa-1,13-dien-2-amine;ethane is sourced from PubChem (CID 177345536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).