N-ethyl-2-propan-2-ylidene-4-(6,8,16-trimethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1,3-dienyl)hexa-3,5-dien-1-imine

C32H47N — CID 90908706

IUPACN-ethyl-2-propan-2-ylidene-4-(6,8,16-trimethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1,3-dienyl)hexa-3,5-dien-1-imine
SMILESC=CC(=CC(/C=N/CC)=C(C)C)C1CCC2C3CCC4(C)CC(C)CC=C4C=C3CCC12C
InChIInChI=1S/C32H47N/c1-8-24(18-26(22(3)4)21-33-9-2)29-12-13-30-28-15-16-31(6)20-23(5)10-11-27(31)19-25(28)14-17-32(29,30)7/h8,11,18-19,21,23,28-30H,1,9-10,12-17,20H2,2-7H3/b24-18?,33-21+
InChIKeyHEWSOJBYYOZFRU-OZACCFLOSA-N
MW445.74 g/mol
LogP9.05
Rot. Bonds5

About N-ethyl-2-propan-2-ylidene-4-(6,8,16-trimethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1,3-dienyl)hexa-3,5-dien-1-imine

N-ethyl-2-propan-2-ylidene-4-(6,8,16-trimethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1,3-dienyl)hexa-3,5-dien-1-imine (PubChem CID 90908706) has the molecular formula C32H47N and a molecular weight of 445.74 g/mol. Its IUPAC name is N-ethyl-2-propan-2-ylidene-4-(6,8,16-trimethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1,3-dienyl)hexa-3,5-dien-1-imine.

Molecular Properties

Compound NameN-ethyl-2-propan-2-ylidene-4-(6,8,16-trimethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1,3-dienyl)hexa-3,5-dien-1-imine
PubChem CID90908706
Molecular FormulaC32H47N
Molecular Weight445.74 g/mol
Exact Mass445.37
IUPAC NameN-ethyl-2-propan-2-ylidene-4-(6,8,16-trimethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1,3-dienyl)hexa-3,5-dien-1-imine
SMILESC=CC(=CC(/C=N/CC)=C(C)C)C1CCC2C3CCC4(C)CC(C)CC=C4C=C3CCC12C
InChIInChI=1S/C32H47N/c1-8-24(18-26(22(3)4)21-33-9-2)29-12-13-30-28-15-16-31(6)20-23(5)10-11-27(31)19-25(28)14-17-32(29,30)7/h8,11,18-19,21,23,28-30H,1,9-10,12-17,20H2,2-7H3/b24-18?,33-21+
InChIKeyHEWSOJBYYOZFRU-OZACCFLOSA-N
XLogP9.05
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.74
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-ethyl-2-propan-2-ylidene-4-(6,8,16-trimethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1,3-dienyl)hexa-3,5-dien-1-imine with MolForge

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Related Compounds

4-(4,7a-dimethyl-1,2,3,3a,4,7-hexahydroinden-1-yl)-2-propan-2-ylidene-N-propylhexa-3,5-dien-1-imine
CID 123417329
N-ethyl-2-ethylidene-4-(2-ethyl-2,3,3-trimethylcyclopentyl)hex-3-en-1-imine
CID 123574516
(2E,4E,6E,8E)-7-methyl-9-(1,2,2,6-tetramethylcyclohexyl)-N-[(E)-3,3,7,7-tetramethyl-9-(2,6,6-trimethylcyclohexen-1-yl)non-4-enyl]nona-2,4,6,8-tetraen-1-imine
CID 146572259
ethane;molecular hydrogen;(2E)-2-[(Z)-prop-1-enyl]-3-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-2,4-dien-1-imine
CID 153335285
ethane;16-ethyl-2,5,5-trimethyl-15-(4-methylpent-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadec-8-ene;(E)-2-(methyliminomethyl)but-2-enenitrile
CID 155751164
1,3-diethylazet-1-ium;ethane;(5S)-16-ethyl-2,5-dimethyl-15-pent-1-en-2-yl-5-propyltetracyclo[9.7.0.02,8.012,16]octadec-8-ene
CID 155751407
methane;(2Z)-5-(13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-prop-2-enylidenehex-5-en-1-imine
CID 162382714
(2Z,5Z)-9-methylidene-7-(16-methyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl)-4H-azecine
CID 173812085
(Z)-2-[5-[1-(1-butan-2-ylcyclopentyl)ethyl]cyclohepta-1,3,5-trien-1-yl]-N-methylbut-2-en-1-imine
CID 144756872
(2E)-2-[(Z)-prop-1-enyl]-3-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-2,4-dien-1-imine
CID 153335286
(2Z)-5-(13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-prop-2-enylidenehex-5-en-1-imine
CID 162382715
5-[17-[(4Z)-2,5-diethyl-4-methylhepta-4,6-dienyl]-10,13-dimethyl-1-methylidene-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-id-2-yl]-3-methyl-2H-pyridine-2,5-diide
CID 176969794

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-propan-2-ylidene-4-(6,8,16-trimethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1,3-dienyl)hexa-3,5-dien-1-imine?
The IUPAC name of N-ethyl-2-propan-2-ylidene-4-(6,8,16-trimethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1,3-dienyl)hexa-3,5-dien-1-imine (CID 90908706) is N-ethyl-2-propan-2-ylidene-4-(6,8,16-trimethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1,3-dienyl)hexa-3,5-dien-1-imine.
What is the SMILES notation for N-ethyl-2-propan-2-ylidene-4-(6,8,16-trimethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1,3-dienyl)hexa-3,5-dien-1-imine?
The canonical SMILES for N-ethyl-2-propan-2-ylidene-4-(6,8,16-trimethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1,3-dienyl)hexa-3,5-dien-1-imine is C=CC(=CC(/C=N/CC)=C(C)C)C1CCC2C3CCC4(C)CC(C)CC=C4C=C3CCC12C.
What is the InChIKey of N-ethyl-2-propan-2-ylidene-4-(6,8,16-trimethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1,3-dienyl)hexa-3,5-dien-1-imine?
The InChIKey is HEWSOJBYYOZFRU-OZACCFLOSA-N. The full InChI is InChI=1S/C32H47N/c1-8-24(18-26(22(3)4)21-33-9-2)29-12-13-30-28-15-16-31(6)20-23(5)10-11-27(31)19-25(28)14-17-32(29,30)7/h8,11,18-19,21,23,28-30H,1,9-10,12-17,20H2,2-7H3/b24-18?,33-21+.
What are the key properties of N-ethyl-2-propan-2-ylidene-4-(6,8,16-trimethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1,3-dienyl)hexa-3,5-dien-1-imine?
N-ethyl-2-propan-2-ylidene-4-(6,8,16-trimethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1,3-dienyl)hexa-3,5-dien-1-imine has a molecular weight of 445.74 g/mol, XLogP of 9.05, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-propan-2-ylidene-4-(6,8,16-trimethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1,3-dienyl)hexa-3,5-dien-1-imine is sourced from PubChem (CID 90908706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).