N-butan-2-yl-10-(3-cyclohepta-2,4-dien-1-ylbut-3-en-2-ylidene)hexadec-3-en-8-imine

C31H51N — CID 123212759

IUPACN-butan-2-yl-10-(3-cyclohepta-2,4-dien-1-ylbut-3-en-2-ylidene)hexadec-3-en-8-imine
SMILESC=C(C(C)=C(CCCCCC)C/C(CCCC=CCC)=N/C(C)CC)C1C=CC=CCC1
InChIInChI=1S/C31H51N/c1-7-10-12-14-20-24-31(32-26(4)9-3)25-30(23-17-13-11-8-2)28(6)27(5)29-21-18-15-16-19-22-29/h10,12,15-16,18,21,26,29H,5,7-9,11,13-14,17,19-20,22-25H2,1-4,6H3/b12-10?,30-28?,32-31+
InChIKeyRPNJRWQSQUOVJV-RAVLXYELSA-N
MW437.76 g/mol
LogP10.12
Rot. Bonds16

About N-butan-2-yl-10-(3-cyclohepta-2,4-dien-1-ylbut-3-en-2-ylidene)hexadec-3-en-8-imine

N-butan-2-yl-10-(3-cyclohepta-2,4-dien-1-ylbut-3-en-2-ylidene)hexadec-3-en-8-imine (PubChem CID 123212759) has the molecular formula C31H51N and a molecular weight of 437.76 g/mol. Its IUPAC name is N-butan-2-yl-10-(3-cyclohepta-2,4-dien-1-ylbut-3-en-2-ylidene)hexadec-3-en-8-imine.

Molecular Properties

Compound NameN-butan-2-yl-10-(3-cyclohepta-2,4-dien-1-ylbut-3-en-2-ylidene)hexadec-3-en-8-imine
PubChem CID123212759
Molecular FormulaC31H51N
Molecular Weight437.76 g/mol
Exact Mass437.40
IUPAC NameN-butan-2-yl-10-(3-cyclohepta-2,4-dien-1-ylbut-3-en-2-ylidene)hexadec-3-en-8-imine
SMILESC=C(C(C)=C(CCCCCC)C/C(CCCC=CCC)=N/C(C)CC)C1C=CC=CCC1
InChIInChI=1S/C31H51N/c1-7-10-12-14-20-24-31(32-26(4)9-3)25-30(23-17-13-11-8-2)28(6)27(5)29-21-18-15-16-19-22-29/h10,12,15-16,18,21,26,29H,5,7-9,11,13-14,17,19-20,22-25H2,1-4,6H3/b12-10?,30-28?,32-31+
InChIKeyRPNJRWQSQUOVJV-RAVLXYELSA-N
XLogP10.12
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.76
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(5Z,7E)-N-ethyl-8-fluoro-2,4-dimethyl-5-(2-methylbutyl)nona-5,7-dien-3-imine
CID 170260209
(8E,10Z)-6-ethyl-9-fluoro-N-methyl-7-methylidenedodeca-8,10-dien-5-imine
CID 143491216
5-methyl-N-octadec-9-enylhexan-2-imine
CID 54431641
2,5-dimethyl-3-(2-methylpropyl)-3H-azepine
CID 67560504
(E)-7-ethenyl-4-methyl-8-propyldodec-6-en-3-imine
CID 89196812
(1Z)-7-methyl-9-azabicyclo[6.5.0]trideca-1,3,8-triene
CID 90700421
1-[6-(3,6-dimethylideneoct-4-en-2-yl)cyclohexa-1,5-dien-1-yl]-N-methylethanimine
CID 90743390
1-(4-ethylcyclonona-2,3,5,7-tetraen-1-yl)-N-methylundecan-2-imine
CID 91153524
9-(cyclohexylmethyl)-1-methyl-4,8-dihydro-3H-cyclohepta[c]pyridine
CID 91340343
3,4-dimethyl-N-(3,6,7-trimethyloct-5-en-4-yl)dodecan-2-imine
CID 123143028
8-methyl-9-(5-methyl-3-prop-2-enylcycloocta-1,3-dien-1-yl)-N-propylnon-7-en-2-imine
CID 123223023
4-(Cyclopentylmethyl)-10-ethyl-3-azabicyclo[5.4.1]dodeca-3,5,7,10-tetraene
CID 123304381

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-10-(3-cyclohepta-2,4-dien-1-ylbut-3-en-2-ylidene)hexadec-3-en-8-imine?
The IUPAC name of N-butan-2-yl-10-(3-cyclohepta-2,4-dien-1-ylbut-3-en-2-ylidene)hexadec-3-en-8-imine (CID 123212759) is N-butan-2-yl-10-(3-cyclohepta-2,4-dien-1-ylbut-3-en-2-ylidene)hexadec-3-en-8-imine.
What is the SMILES notation for N-butan-2-yl-10-(3-cyclohepta-2,4-dien-1-ylbut-3-en-2-ylidene)hexadec-3-en-8-imine?
The canonical SMILES for N-butan-2-yl-10-(3-cyclohepta-2,4-dien-1-ylbut-3-en-2-ylidene)hexadec-3-en-8-imine is C=C(C(C)=C(CCCCCC)C/C(CCCC=CCC)=N/C(C)CC)C1C=CC=CCC1.
What is the InChIKey of N-butan-2-yl-10-(3-cyclohepta-2,4-dien-1-ylbut-3-en-2-ylidene)hexadec-3-en-8-imine?
The InChIKey is RPNJRWQSQUOVJV-RAVLXYELSA-N. The full InChI is InChI=1S/C31H51N/c1-7-10-12-14-20-24-31(32-26(4)9-3)25-30(23-17-13-11-8-2)28(6)27(5)29-21-18-15-16-19-22-29/h10,12,15-16,18,21,26,29H,5,7-9,11,13-14,17,19-20,22-25H2,1-4,6H3/b12-10?,30-28?,32-31+.
What are the key properties of N-butan-2-yl-10-(3-cyclohepta-2,4-dien-1-ylbut-3-en-2-ylidene)hexadec-3-en-8-imine?
N-butan-2-yl-10-(3-cyclohepta-2,4-dien-1-ylbut-3-en-2-ylidene)hexadec-3-en-8-imine has a molecular weight of 437.76 g/mol, XLogP of 10.12, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-10-(3-cyclohepta-2,4-dien-1-ylbut-3-en-2-ylidene)hexadec-3-en-8-imine is sourced from PubChem (CID 123212759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).