N-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]-N-(4-methylcyclohexen-1-yl)-4-[1-[(E)-4-[[(1R,4S)-4-methylcyclohex-2-en-1-yl]-(4-methylcyclohex-3-en-1-yl)amino]hex-4-enyl]cyclohexyl]cyclohexa-1,3-dien-1-amine

C46H68N2 — CID 130453100

IUPACN-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]-N-(4-methylcyclohexen-1-yl)-4-[1-[(E)-4-[[(1R,4S)-4-methylcyclohex-2-en-1-yl]-(4-methylcyclohex-3-en-1-yl)amino]hex-4-enyl]cyclohexyl]cyclohexa-1,3-dien-1-amine
SMILESC/C=C(\CCCC1(C2=CC=C(N(C3=CCC(C)CC3)[C@H]3C=CC(C)=CC3)CC2)CCCCC1)N(C1CC=C(C)CC1)[C@H]1C=C[C@@H](C)CC1
InChIInChI=1S/C46H68N2/c1-6-40(47(41-22-12-35(2)13-23-41)42-24-14-36(3)15-25-42)11-10-34-46(32-8-7-9-33-46)39-20-30-45(31-21-39)48(43-26-16-37(4)17-27-43)44-28-18-38(5)19-29-44/h6,12,14,16-17,20,22,26,28,30,35,38,41-43H,7-11,13,15,18-19,21,23-25,27,29,31-34H2,1-5H3/b40-6+/t35-,38?,41+,42?,43+/m1/s1
InChIKeyURNXEIKCYIJMDO-YSAXSVHXSA-N
MW649.06 g/mol
LogP13.05
Rot. Bonds11

About N-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]-N-(4-methylcyclohexen-1-yl)-4-[1-[(E)-4-[[(1R,4S)-4-methylcyclohex-2-en-1-yl]-(4-methylcyclohex-3-en-1-yl)amino]hex-4-enyl]cyclohexyl]cyclohexa-1,3-dien-1-amine

N-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]-N-(4-methylcyclohexen-1-yl)-4-[1-[(E)-4-[[(1R,4S)-4-methylcyclohex-2-en-1-yl]-(4-methylcyclohex-3-en-1-yl)amino]hex-4-enyl]cyclohexyl]cyclohexa-1,3-dien-1-amine (PubChem CID 130453100) has the molecular formula C46H68N2 and a molecular weight of 649.06 g/mol. Its IUPAC name is N-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]-N-(4-methylcyclohexen-1-yl)-4-[1-[(E)-4-[[(1R,4S)-4-methylcyclohex-2-en-1-yl]-(4-methylcyclohex-3-en-1-yl)amino]hex-4-enyl]cyclohexyl]cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound NameN-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]-N-(4-methylcyclohexen-1-yl)-4-[1-[(E)-4-[[(1R,4S)-4-methylcyclohex-2-en-1-yl]-(4-methylcyclohex-3-en-1-yl)amino]hex-4-enyl]cyclohexyl]cyclohexa-1,3-dien-1-amine
PubChem CID130453100
Molecular FormulaC46H68N2
Molecular Weight649.06 g/mol
Exact Mass648.54
IUPAC NameN-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]-N-(4-methylcyclohexen-1-yl)-4-[1-[(E)-4-[[(1R,4S)-4-methylcyclohex-2-en-1-yl]-(4-methylcyclohex-3-en-1-yl)amino]hex-4-enyl]cyclohexyl]cyclohexa-1,3-dien-1-amine
SMILESC/C=C(\CCCC1(C2=CC=C(N(C3=CCC(C)CC3)[C@H]3C=CC(C)=CC3)CC2)CCCCC1)N(C1CC=C(C)CC1)[C@H]1C=C[C@@H](C)CC1
InChIInChI=1S/C46H68N2/c1-6-40(47(41-22-12-35(2)13-23-41)42-24-14-36(3)15-25-42)11-10-34-46(32-8-7-9-33-46)39-20-30-45(31-21-39)48(43-26-16-37(4)17-27-43)44-28-18-38(5)19-29-44/h6,12,14,16-17,20,22,26,28,30,35,38,41-43H,7-11,13,15,18-19,21,23-25,27,29,31-34H2,1-5H3/b40-6+/t35-,38?,41+,42?,43+/m1/s1
InChIKeyURNXEIKCYIJMDO-YSAXSVHXSA-N
XLogP13.05
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.06
LogP ≤ 513.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]-N-(4-methylcyclohexen-1-yl)-4-[1-[(E)-4-[[(1R,4S)-4-methylcyclohex-2-en-1-yl]-(4-methylcyclohex-3-en-1-yl)amino]hex-4-enyl]cyclohexyl]cyclohexa-1,3-dien-1-amine with MolForge

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Related Compounds

1-N,6-N-bis(4,4a,5,6-tetrahydronaphthalen-1-yl)-1-N,6-N-bis[5-cyclohexa-2,4-dien-1-yl-3-(4-fluorocyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-1,4,5,8,8a,9,10,10a-octahydropyrene-1,6-diamine
CID 89017119
N-cyclohexa-1,3-dien-1-yl-7-(cyclohexen-1-yl)-7-cyclohex-3-en-1-yl-N-(9,9-dimethyl-1,2,3,4,4b,8a-hexahydrofluoren-2-yl)-4-fluoro-3,4,5,6,7a,8,11,11a-octahydrobenzo[g]fluoren-9-amine
CID 137504956
2-N-(1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl)-9-N-(4,4a,5,6,7,8-hexahydronaphthalen-2-yl)-2-N-(4-fluorocyclohexen-1-yl)-9-N-(4-fluorocyclohexyl)-4,14,14-trimethylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,6,11(16),15(19)-tetraene-2,9-diamine
CID 163784101
1-butyl-4-tert-butyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-2H-pyridine
CID 14078331
5,20-Dibutyl-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3,7,9,11,13,22,24,27-nonaene
CID 123486950
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
4-[4-[cyclohexa-2,4-dien-1-yl-(4-methylcyclohexa-1,5-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]cyclohexa-1,3-dien-1-amine
CID 58121857
1-N-[(1E)-hexa-1,5-dienyl]-4-N-hexa-1,5-dien-3-yl-4-N-(4-prop-2-enyl-4,5,6,6a,7,9b-hexahydro-3aH-phenalen-1-yl)-1-N-(2-tricyclo[9.3.1.14,8]hexadeca-1(15),4(16),5,13-tetraenyl)cyclohexa-1,3-diene-1,4-diamine
CID 59524005
N-[3-(1,2,4a,5,6,9,10,10a-octahydrophenanthren-9-yl)hex-5-en-2-yl]-N-methyl-1,7,8,8a-tetrahydronaphthalen-1-amine
CID 67951483
(8E)-4-(4,4a,5,6-tetrahydronaphthalen-1-yl)-6-(3-cyclohexa-1,3-dien-1-ylcyclohex-2-en-1-yl)-9,10-dimethyl-2-[3-[(Z)-pent-3-enyl]cyclohexyl]-4-azabicyclo[9.4.0]pentadec-8-ene
CID 67951620
N-[4-[4-[3,4,4a,7,8,8a-hexahydronaphthalen-2-yl(cyclohex-3-en-1-yl)amino]cyclohex-2-en-1-yl]cyclohex-2-en-1-yl]-N-(cyclohexen-1-yl)-1,2,3,7,8,8a-hexahydronaphthalen-2-amine
CID 68261391
N-[4-(2,8,8a,9-tetrahydro-1H-acridin-10-yl)cyclohexa-2,4-dien-1-yl]-4-(2,3,4b,8a-tetrahydrocarbazol-9-yl)-N-[4-[(4Z,6E)-7-methyl-2,3,10,11-tetrahydro-1-benzazonin-1-yl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-amine
CID 68287818

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]-N-(4-methylcyclohexen-1-yl)-4-[1-[(E)-4-[[(1R,4S)-4-methylcyclohex-2-en-1-yl]-(4-methylcyclohex-3-en-1-yl)amino]hex-4-enyl]cyclohexyl]cyclohexa-1,3-dien-1-amine?
The IUPAC name of N-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]-N-(4-methylcyclohexen-1-yl)-4-[1-[(E)-4-[[(1R,4S)-4-methylcyclohex-2-en-1-yl]-(4-methylcyclohex-3-en-1-yl)amino]hex-4-enyl]cyclohexyl]cyclohexa-1,3-dien-1-amine (CID 130453100) is N-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]-N-(4-methylcyclohexen-1-yl)-4-[1-[(E)-4-[[(1R,4S)-4-methylcyclohex-2-en-1-yl]-(4-methylcyclohex-3-en-1-yl)amino]hex-4-enyl]cyclohexyl]cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for N-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]-N-(4-methylcyclohexen-1-yl)-4-[1-[(E)-4-[[(1R,4S)-4-methylcyclohex-2-en-1-yl]-(4-methylcyclohex-3-en-1-yl)amino]hex-4-enyl]cyclohexyl]cyclohexa-1,3-dien-1-amine?
The canonical SMILES for N-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]-N-(4-methylcyclohexen-1-yl)-4-[1-[(E)-4-[[(1R,4S)-4-methylcyclohex-2-en-1-yl]-(4-methylcyclohex-3-en-1-yl)amino]hex-4-enyl]cyclohexyl]cyclohexa-1,3-dien-1-amine is C/C=C(\CCCC1(C2=CC=C(N(C3=CCC(C)CC3)[C@H]3C=CC(C)=CC3)CC2)CCCCC1)N(C1CC=C(C)CC1)[C@H]1C=C[C@@H](C)CC1.
What is the InChIKey of N-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]-N-(4-methylcyclohexen-1-yl)-4-[1-[(E)-4-[[(1R,4S)-4-methylcyclohex-2-en-1-yl]-(4-methylcyclohex-3-en-1-yl)amino]hex-4-enyl]cyclohexyl]cyclohexa-1,3-dien-1-amine?
The InChIKey is URNXEIKCYIJMDO-YSAXSVHXSA-N. The full InChI is InChI=1S/C46H68N2/c1-6-40(47(41-22-12-35(2)13-23-41)42-24-14-36(3)15-25-42)11-10-34-46(32-8-7-9-33-46)39-20-30-45(31-21-39)48(43-26-16-37(4)17-27-43)44-28-18-38(5)19-29-44/h6,12,14,16-17,20,22,26,28,30,35,38,41-43H,7-11,13,15,18-19,21,23-25,27,29,31-34H2,1-5H3/b40-6+/t35-,38?,41+,42?,43+/m1/s1.
What are the key properties of N-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]-N-(4-methylcyclohexen-1-yl)-4-[1-[(E)-4-[[(1R,4S)-4-methylcyclohex-2-en-1-yl]-(4-methylcyclohex-3-en-1-yl)amino]hex-4-enyl]cyclohexyl]cyclohexa-1,3-dien-1-amine?
N-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]-N-(4-methylcyclohexen-1-yl)-4-[1-[(E)-4-[[(1R,4S)-4-methylcyclohex-2-en-1-yl]-(4-methylcyclohex-3-en-1-yl)amino]hex-4-enyl]cyclohexyl]cyclohexa-1,3-dien-1-amine has a molecular weight of 649.06 g/mol, XLogP of 13.05, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]-N-(4-methylcyclohexen-1-yl)-4-[1-[(E)-4-[[(1R,4S)-4-methylcyclohex-2-en-1-yl]-(4-methylcyclohex-3-en-1-yl)amino]hex-4-enyl]cyclohexyl]cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 130453100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).