N-[(Z,2E)-2-ethylidenepent-3-enyl]-5-(3-methylcyclohex-2-en-1-yl)-3,6-dimethylidene-2-pentylcyclohexa-1,4-dien-1-amine;prop-1-ene

C30H45N — CID 177210325

IUPACN-[(Z,2E)-2-ethylidenepent-3-enyl]-5-(3-methylcyclohex-2-en-1-yl)-3,6-dimethylidene-2-pentylcyclohexa-1,4-dien-1-amine;prop-1-ene
SMILESC=CC.C=c1cc(C2C=C(C)CCC2)c(=C)c(NCC(/C=C\C)=C/C)c1CCCCC
InChIInChI=1S/C27H39N.C3H6/c1-7-10-11-16-25-21(5)18-26(24-15-12-14-20(4)17-24)22(6)27(25)28-19-23(9-3)13-8-2;1-3-2/h8-9,13,17-18,24,28H,5-7,10-12,14-16,19H2,1-4H3;3H,1H2,2H3/b13-8-,23-9+;
InChIKeyQRZSRAHQLGDDPI-YFVNBRBZSA-N
MW419.70 g/mol
LogP7.58
Rot. Bonds9

About N-[(Z,2E)-2-ethylidenepent-3-enyl]-5-(3-methylcyclohex-2-en-1-yl)-3,6-dimethylidene-2-pentylcyclohexa-1,4-dien-1-amine;prop-1-ene

N-[(Z,2E)-2-ethylidenepent-3-enyl]-5-(3-methylcyclohex-2-en-1-yl)-3,6-dimethylidene-2-pentylcyclohexa-1,4-dien-1-amine;prop-1-ene (PubChem CID 177210325) has the molecular formula C30H45N and a molecular weight of 419.70 g/mol. Its IUPAC name is N-[(Z,2E)-2-ethylidenepent-3-enyl]-5-(3-methylcyclohex-2-en-1-yl)-3,6-dimethylidene-2-pentylcyclohexa-1,4-dien-1-amine;prop-1-ene.

Molecular Properties

Compound NameN-[(Z,2E)-2-ethylidenepent-3-enyl]-5-(3-methylcyclohex-2-en-1-yl)-3,6-dimethylidene-2-pentylcyclohexa-1,4-dien-1-amine;prop-1-ene
PubChem CID177210325
Molecular FormulaC30H45N
Molecular Weight419.70 g/mol
Exact Mass419.36
IUPAC NameN-[(Z,2E)-2-ethylidenepent-3-enyl]-5-(3-methylcyclohex-2-en-1-yl)-3,6-dimethylidene-2-pentylcyclohexa-1,4-dien-1-amine;prop-1-ene
SMILESC=CC.C=c1cc(C2C=C(C)CCC2)c(=C)c(NCC(/C=C\C)=C/C)c1CCCCC
InChIInChI=1S/C27H39N.C3H6/c1-7-10-11-16-25-21(5)18-26(24-15-12-14-20(4)17-24)22(6)27(25)28-19-23(9-3)13-8-2;1-3-2/h8-9,13,17-18,24,28H,5-7,10-12,14-16,19H2,1-4H3;3H,1H2,2H3/b13-8-,23-9+;
InChIKeyQRZSRAHQLGDDPI-YFVNBRBZSA-N
XLogP7.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.70
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(Z,2E)-2-ethylidenepent-3-enyl]-5-(3-methylcyclohex-2-en-1-yl)-3,6-dimethylidene-2-pentylcyclohexa-1,4-dien-1-amine;prop-1-ene with MolForge

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Related Compounds

N-methyl-5-(3-methylcyclohex-2-en-1-yl)-3,6-dimethylidene-2-pentylcyclohexa-1,4-dien-1-amine;prop-1-ene
CID 156825393
CID 164591569
CID 164591569
5-decyl-2-(3-methylcyclohex-2-en-1-yl)benzene-1,3-diol;prop-1-ene
CID 155724419
4-ethenyl-5-(3-methylcyclohex-2-en-1-yl)-3,6-dimethylidene-2-pentyl-N-propan-2-ylcyclohexa-1,4-dien-1-amine
CID 156825398
4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;prop-1-ene
CID 153373533
5-ethenoxy-6-(3-methylcyclohex-2-en-1-yl)-3-pentylbenzene-1,2,4-triol
CID 164591554
[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] carbonochloridate;prop-1-ene
CID 156727455
[3-ethenoxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] N-ethylcarbamate
CID 170609114
4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 153373534
4-ethenoxy-2-hydroxy-3-[(1S)-3-methylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
CID 155570367
3-ethyl-4-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]azetidin-2-one;prop-1-ene
CID 155749030
2-(aziridin-2-yl)-6-(3-methylcyclohex-2-en-1-yl)-3-pentylphenol
CID 155575319

Frequently Asked Questions

What is the IUPAC name of N-[(Z,2E)-2-ethylidenepent-3-enyl]-5-(3-methylcyclohex-2-en-1-yl)-3,6-dimethylidene-2-pentylcyclohexa-1,4-dien-1-amine;prop-1-ene?
The IUPAC name of N-[(Z,2E)-2-ethylidenepent-3-enyl]-5-(3-methylcyclohex-2-en-1-yl)-3,6-dimethylidene-2-pentylcyclohexa-1,4-dien-1-amine;prop-1-ene (CID 177210325) is N-[(Z,2E)-2-ethylidenepent-3-enyl]-5-(3-methylcyclohex-2-en-1-yl)-3,6-dimethylidene-2-pentylcyclohexa-1,4-dien-1-amine;prop-1-ene.
What is the SMILES notation for N-[(Z,2E)-2-ethylidenepent-3-enyl]-5-(3-methylcyclohex-2-en-1-yl)-3,6-dimethylidene-2-pentylcyclohexa-1,4-dien-1-amine;prop-1-ene?
The canonical SMILES for N-[(Z,2E)-2-ethylidenepent-3-enyl]-5-(3-methylcyclohex-2-en-1-yl)-3,6-dimethylidene-2-pentylcyclohexa-1,4-dien-1-amine;prop-1-ene is C=CC.C=c1cc(C2C=C(C)CCC2)c(=C)c(NCC(/C=C\C)=C/C)c1CCCCC.
What is the InChIKey of N-[(Z,2E)-2-ethylidenepent-3-enyl]-5-(3-methylcyclohex-2-en-1-yl)-3,6-dimethylidene-2-pentylcyclohexa-1,4-dien-1-amine;prop-1-ene?
The InChIKey is QRZSRAHQLGDDPI-YFVNBRBZSA-N. The full InChI is InChI=1S/C27H39N.C3H6/c1-7-10-11-16-25-21(5)18-26(24-15-12-14-20(4)17-24)22(6)27(25)28-19-23(9-3)13-8-2;1-3-2/h8-9,13,17-18,24,28H,5-7,10-12,14-16,19H2,1-4H3;3H,1H2,2H3/b13-8-,23-9+;.
What are the key properties of N-[(Z,2E)-2-ethylidenepent-3-enyl]-5-(3-methylcyclohex-2-en-1-yl)-3,6-dimethylidene-2-pentylcyclohexa-1,4-dien-1-amine;prop-1-ene?
N-[(Z,2E)-2-ethylidenepent-3-enyl]-5-(3-methylcyclohex-2-en-1-yl)-3,6-dimethylidene-2-pentylcyclohexa-1,4-dien-1-amine;prop-1-ene has a molecular weight of 419.70 g/mol, XLogP of 7.58, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z,2E)-2-ethylidenepent-3-enyl]-5-(3-methylcyclohex-2-en-1-yl)-3,6-dimethylidene-2-pentylcyclohexa-1,4-dien-1-amine;prop-1-ene is sourced from PubChem (CID 177210325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).