N,N',3,7-tetramethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N'-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]nonane-1,9-diamine

C27H46N2 — CID 144942660

IUPACN,N',3,7-tetramethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N'-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]nonane-1,9-diamine
SMILESC=C(C)/C=C\C(=C)N(C)CCC(C)CCCC(C)CCN(C)C1=CC=C(C)CC1
InChIInChI=1S/C27H46N2/c1-22(2)12-15-26(6)28(7)20-18-23(3)10-9-11-24(4)19-21-29(8)27-16-13-25(5)14-17-27/h12-13,15-16,23-24H,1,6,9-11,14,17-21H2,2-5,7-8H3/b15-12-
InChIKeyQCBKZUICBHBRBZ-QINSGFPZSA-N
MW398.68 g/mol
LogP7.34
Rot. Bonds14

About N,N',3,7-tetramethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N'-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]nonane-1,9-diamine

N,N',3,7-tetramethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N'-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]nonane-1,9-diamine (PubChem CID 144942660) has the molecular formula C27H46N2 and a molecular weight of 398.68 g/mol. Its IUPAC name is N,N',3,7-tetramethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N'-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]nonane-1,9-diamine.

Molecular Properties

Compound NameN,N',3,7-tetramethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N'-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]nonane-1,9-diamine
PubChem CID144942660
Molecular FormulaC27H46N2
Molecular Weight398.68 g/mol
Exact Mass398.37
IUPAC NameN,N',3,7-tetramethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N'-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]nonane-1,9-diamine
SMILESC=C(C)/C=C\C(=C)N(C)CCC(C)CCCC(C)CCN(C)C1=CC=C(C)CC1
InChIInChI=1S/C27H46N2/c1-22(2)12-15-26(6)28(7)20-18-23(3)10-9-11-24(4)19-21-29(8)27-16-13-25(5)14-17-27/h12-13,15-16,23-24H,1,6,9-11,14,17-21H2,2-5,7-8H3/b15-12-
InChIKeyQCBKZUICBHBRBZ-QINSGFPZSA-N
XLogP7.34
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.68
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-4-[2-(2-fluorocyclohex-3-en-1-yl)ethyl]cyclohexen-1-amine
CID 89985331
(3E)-N-[(2S)-4-[(1S,5R)-3,5-difluorocyclohex-3-en-1-yl]butan-2-yl]-6-methyl-N-prop-2-enylhepta-1,3-dien-3-amine
CID 122647527
N-[3-ethenyl-2-(3-fluoropentyl)-3-propylheptyl]-4-ethyl-N,3,5-trimethylcyclohexa-1,2,5-trien-1-amine
CID 123490671
(3Z)-N-[(5,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-4,5-dimethyl-N-propan-2-yl-3-prop-1-en-2-ylnona-1,3-dien-2-amine
CID 130242943
(3Z)-3-ethyl-N-[(2E,4Z)-5-[(E)-3-fluorobut-2-en-2-yl]nona-2,4-dienyl]-N,4,5-trimethyldeca-1,3-dien-2-amine
CID 130243094
(3Z,6Z)-N-ethyl-4-fluoro-6-methyl-N-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]-3-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]-5-methylideneocta-1,3,6-trien-2-amine
CID 132123933
(3Z,6Z)-N-ethyl-4-fluoro-6-methyl-N-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]-5-methylidene-3-(3-methyl-2-prop-1-en-2-ylpentyl)octa-1,3,6-trien-2-amine
CID 132123939
(3Z,6Z)-N-[(4,4-dimethylcyclohex-2-en-1-yl)methyl]-N-ethyl-3-[(Z)-1-fluoro-3-methyl-2-methylidenepent-3-enylidene]-4-methylnona-1,6,8-trien-2-amine
CID 132124064
(6E)-6-[(E,2E)-3-ethyl-2-ethylidene-4-methylhex-3-enylidene]-1-[(4-fluoro-4-methylcyclohexyl)methyl]-4-methyl-5-methylidene-2H-pyridine
CID 135295121
(3Z)-N-[(Z)-2-(1-fluoroethenyl)but-2-enyl]-N,4,5-trimethyl-3-prop-1-en-2-yldeca-1,3-dien-2-amine
CID 166907484
(3E)-N-ethynyl-N-[[(3S)-5-fluoro-3-methylcyclohexen-1-yl]methyl]-4-methylhexa-1,3-dien-2-amine
CID 170020840
N-[(E)-6-ethenyloct-6-en-3-yl]-6-fluoro-N,4-dimethylcyclohexa-1,5-dien-1-amine
CID 173842377

Frequently Asked Questions

What is the IUPAC name of N,N',3,7-tetramethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N'-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]nonane-1,9-diamine?
The IUPAC name of N,N',3,7-tetramethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N'-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]nonane-1,9-diamine (CID 144942660) is N,N',3,7-tetramethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N'-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]nonane-1,9-diamine.
What is the SMILES notation for N,N',3,7-tetramethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N'-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]nonane-1,9-diamine?
The canonical SMILES for N,N',3,7-tetramethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N'-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]nonane-1,9-diamine is C=C(C)/C=C\C(=C)N(C)CCC(C)CCCC(C)CCN(C)C1=CC=C(C)CC1.
What is the InChIKey of N,N',3,7-tetramethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N'-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]nonane-1,9-diamine?
The InChIKey is QCBKZUICBHBRBZ-QINSGFPZSA-N. The full InChI is InChI=1S/C27H46N2/c1-22(2)12-15-26(6)28(7)20-18-23(3)10-9-11-24(4)19-21-29(8)27-16-13-25(5)14-17-27/h12-13,15-16,23-24H,1,6,9-11,14,17-21H2,2-5,7-8H3/b15-12-.
What are the key properties of N,N',3,7-tetramethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N'-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]nonane-1,9-diamine?
N,N',3,7-tetramethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N'-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]nonane-1,9-diamine has a molecular weight of 398.68 g/mol, XLogP of 7.34, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N',3,7-tetramethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N'-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]nonane-1,9-diamine is sourced from PubChem (CID 144942660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).