N-[(1R)-1-(5,10-dimethylidenecyclodeca-1,3,6,8-tetraen-1-yl)ethyl]-4-[(5Z,6E)-5-ethylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-6-prop-2-enylidenepiperidin-3-yl]-2,4-dimethylpentan-2-amine

C39H52N2 — CID 129132409

IUPACN-[(1R)-1-(5,10-dimethylidenecyclodeca-1,3,6,8-tetraen-1-yl)ethyl]-4-[(5Z,6E)-5-ethylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-6-prop-2-enylidenepiperidin-3-yl]-2,4-dimethylpentan-2-amine
SMILESC=C/C=C\C=C(/C=C)N1CC(C(C)(C)CC(C)(C)N[C@H](C)c2cccc(=C)ccccc2=C)CC(=C/C)/C1=C\C=C
InChIInChI=1S/C39H52N2/c1-12-16-17-25-35(15-4)41-28-34(27-33(14-3)37(41)21-13-2)38(8,9)29-39(10,11)40-32(7)36-26-20-23-30(5)22-18-19-24-31(36)6/h12-26,32,34,40H,1-2,4-6,27-29H2,3,7-11H3/b17-16-,22-18-,23-20+,24-19+,33-14-,35-25+,36-26+,37-21+/t32-,34?/m1/s1
InChIKeyVVINFLIYSPHBJZ-UPSAOSKSSA-N
MW548.86 g/mol
LogP8.63
Rot. Bonds11

About N-[(1R)-1-(5,10-dimethylidenecyclodeca-1,3,6,8-tetraen-1-yl)ethyl]-4-[(5Z,6E)-5-ethylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-6-prop-2-enylidenepiperidin-3-yl]-2,4-dimethylpentan-2-amine

N-[(1R)-1-(5,10-dimethylidenecyclodeca-1,3,6,8-tetraen-1-yl)ethyl]-4-[(5Z,6E)-5-ethylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-6-prop-2-enylidenepiperidin-3-yl]-2,4-dimethylpentan-2-amine (PubChem CID 129132409) has the molecular formula C39H52N2 and a molecular weight of 548.86 g/mol. Its IUPAC name is N-[(1R)-1-(5,10-dimethylidenecyclodeca-1,3,6,8-tetraen-1-yl)ethyl]-4-[(5Z,6E)-5-ethylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-6-prop-2-enylidenepiperidin-3-yl]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound NameN-[(1R)-1-(5,10-dimethylidenecyclodeca-1,3,6,8-tetraen-1-yl)ethyl]-4-[(5Z,6E)-5-ethylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-6-prop-2-enylidenepiperidin-3-yl]-2,4-dimethylpentan-2-amine
PubChem CID129132409
Molecular FormulaC39H52N2
Molecular Weight548.86 g/mol
Exact Mass548.41
IUPAC NameN-[(1R)-1-(5,10-dimethylidenecyclodeca-1,3,6,8-tetraen-1-yl)ethyl]-4-[(5Z,6E)-5-ethylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-6-prop-2-enylidenepiperidin-3-yl]-2,4-dimethylpentan-2-amine
SMILESC=C/C=C\C=C(/C=C)N1CC(C(C)(C)CC(C)(C)N[C@H](C)c2cccc(=C)ccccc2=C)CC(=C/C)/C1=C\C=C
InChIInChI=1S/C39H52N2/c1-12-16-17-25-35(15-4)41-28-34(27-33(14-3)37(41)21-13-2)38(8,9)29-39(10,11)40-32(7)36-26-20-23-30(5)22-18-19-24-31(36)6/h12-26,32,34,40H,1-2,4-6,27-29H2,3,7-11H3/b17-16-,22-18-,23-20+,24-19+,33-14-,35-25+,36-26+,37-21+/t32-,34?/m1/s1
InChIKeyVVINFLIYSPHBJZ-UPSAOSKSSA-N
XLogP8.63
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.86
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(1R)-1-(5,10-dimethylidenecyclodeca-1,3,6,8-tetraen-1-yl)ethyl]-4-[(5Z,6E)-5-ethylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-6-prop-2-enylidenepiperidin-3-yl]-2,4-dimethylpentan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-[4-tert-butyl-6-(6-fluorocyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]-N'-(5,8-dimethyl-1,2,5,6,7,8-hexahydronaphthalen-2-yl)prop-1-ene-1,3-diamine
CID 167385561
4-Methyl-4-neopentyl-2-propyltetrahydroquinoline
CID 139220214
N-[(E)-1-[(3R)-6-ethenyl-3-[2-(2-fluoroethyl)-1,3,4,4a-tetrahydrocyclopenta[c]pyridin-7-yl]-3-methylcyclohexa-1,5-dien-1-yl]but-1-en-2-yl]-2-ethyl-8-methylnonan-1-amine
CID 142584575
(6Z,8Z)-N-[2-[5-ethyl-1-[4-[(1E,3Z)-2-fluoro-8-methylcycloocta-1,3,6-trien-1-yl]but-1-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3-propan-2-ylpent-4-en-2-yl]-2,5,7-trimethylundeca-1,6,8-trien-3-amine
CID 143334470
3-[(4-fluorocyclohexyl)methyl]-5-methyl-2-methylidene-6-[2-methyl-5-[[(2S,5S)-5-methyl-2-[(4S)-4-methyloctyl]piperidin-1-yl]methyl]hex-5-en-2-yl]-1H-pyridine
CID 170603196
5-N-[(E,3R)-6-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-2-methylhex-4-en-3-yl]hexa-1,5-diene-2,5-diamine
CID 68097666
5,5-dimethyl-2,3,4,4a,5a,6-hexahydro-1H-benzo[g]quinoline
CID 68125781
5,5-dimethyl-2,3,4,4a,5a,6-hexahydro-1H-benzo[g]quinoline;hydrochloride
CID 68125958
4-pentyl-2-prop-2-enyl-3,4,4a,5-tetrahydro-1H-isoquinolin-8-amine
CID 70500031
(4aR,9aR)-6-methylidene-5-[(Z)-prop-1-enyl]-1-propyl-3,4,4a,7,9,9a-hexahydro-2H-pyrrolo[3,4-g]quinoline
CID 71016240
2-[5-[2-(Cyclohexa-1,5-dien-1-ylamino)-4,5-dimethylcyclohexen-1-yl]cyclohexa-1,5-dien-1-yl]-2,5-dimethylcyclohex-3-en-1-amine
CID 71234840
2-(4-amino-3-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-N-cyclohexa-1,5-dien-1-yl-2-methylcyclohex-3-en-1-amine
CID 71234897

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(5,10-dimethylidenecyclodeca-1,3,6,8-tetraen-1-yl)ethyl]-4-[(5Z,6E)-5-ethylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-6-prop-2-enylidenepiperidin-3-yl]-2,4-dimethylpentan-2-amine?
The IUPAC name of N-[(1R)-1-(5,10-dimethylidenecyclodeca-1,3,6,8-tetraen-1-yl)ethyl]-4-[(5Z,6E)-5-ethylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-6-prop-2-enylidenepiperidin-3-yl]-2,4-dimethylpentan-2-amine (CID 129132409) is N-[(1R)-1-(5,10-dimethylidenecyclodeca-1,3,6,8-tetraen-1-yl)ethyl]-4-[(5Z,6E)-5-ethylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-6-prop-2-enylidenepiperidin-3-yl]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for N-[(1R)-1-(5,10-dimethylidenecyclodeca-1,3,6,8-tetraen-1-yl)ethyl]-4-[(5Z,6E)-5-ethylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-6-prop-2-enylidenepiperidin-3-yl]-2,4-dimethylpentan-2-amine?
The canonical SMILES for N-[(1R)-1-(5,10-dimethylidenecyclodeca-1,3,6,8-tetraen-1-yl)ethyl]-4-[(5Z,6E)-5-ethylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-6-prop-2-enylidenepiperidin-3-yl]-2,4-dimethylpentan-2-amine is C=C/C=C\C=C(/C=C)N1CC(C(C)(C)CC(C)(C)N[C@H](C)c2cccc(=C)ccccc2=C)CC(=C/C)/C1=C\C=C.
What is the InChIKey of N-[(1R)-1-(5,10-dimethylidenecyclodeca-1,3,6,8-tetraen-1-yl)ethyl]-4-[(5Z,6E)-5-ethylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-6-prop-2-enylidenepiperidin-3-yl]-2,4-dimethylpentan-2-amine?
The InChIKey is VVINFLIYSPHBJZ-UPSAOSKSSA-N. The full InChI is InChI=1S/C39H52N2/c1-12-16-17-25-35(15-4)41-28-34(27-33(14-3)37(41)21-13-2)38(8,9)29-39(10,11)40-32(7)36-26-20-23-30(5)22-18-19-24-31(36)6/h12-26,32,34,40H,1-2,4-6,27-29H2,3,7-11H3/b17-16-,22-18-,23-20+,24-19+,33-14-,35-25+,36-26+,37-21+/t32-,34?/m1/s1.
What are the key properties of N-[(1R)-1-(5,10-dimethylidenecyclodeca-1,3,6,8-tetraen-1-yl)ethyl]-4-[(5Z,6E)-5-ethylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-6-prop-2-enylidenepiperidin-3-yl]-2,4-dimethylpentan-2-amine?
N-[(1R)-1-(5,10-dimethylidenecyclodeca-1,3,6,8-tetraen-1-yl)ethyl]-4-[(5Z,6E)-5-ethylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-6-prop-2-enylidenepiperidin-3-yl]-2,4-dimethylpentan-2-amine has a molecular weight of 548.86 g/mol, XLogP of 8.63, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(5,10-dimethylidenecyclodeca-1,3,6,8-tetraen-1-yl)ethyl]-4-[(5Z,6E)-5-ethylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-6-prop-2-enylidenepiperidin-3-yl]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 129132409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).