N-[(1Z,3E)-1-[7-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]-3,4-dimethyl-4,5-dihydro-3H-azepin-2-yl]penta-1,3-dien-3-yl]-2-methyl-N-propylhexan-1-amine

C33H54N2 — CID 170021584

IUPACN-[(1Z,3E)-1-[7-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]-3,4-dimethyl-4,5-dihydro-3H-azepin-2-yl]penta-1,3-dien-3-yl]-2-methyl-N-propylhexan-1-amine
SMILESC=C(C)/C(=C\C(=C/C)C1=CCC(C)C(C)C(/C=C\C(=C/C)N(CCC)CC(C)CCCC)=N1)CC
InChIInChI=1S/C33H54N2/c1-11-16-17-26(8)24-35(22-12-2)31(15-5)19-21-32-28(10)27(9)18-20-33(34-32)30(14-4)23-29(13-3)25(6)7/h14-15,19-21,23,26-28H,6,11-13,16-18,22,24H2,1-5,7-10H3/b21-19-,29-23-,30-14+,31-15+
InChIKeyUCBQVNSHDFRERM-ORCTWWQGSA-N
MW478.81 g/mol
LogP9.84
Rot. Bonds14

About N-[(1Z,3E)-1-[7-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]-3,4-dimethyl-4,5-dihydro-3H-azepin-2-yl]penta-1,3-dien-3-yl]-2-methyl-N-propylhexan-1-amine

N-[(1Z,3E)-1-[7-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]-3,4-dimethyl-4,5-dihydro-3H-azepin-2-yl]penta-1,3-dien-3-yl]-2-methyl-N-propylhexan-1-amine (PubChem CID 170021584) has the molecular formula C33H54N2 and a molecular weight of 478.81 g/mol. Its IUPAC name is N-[(1Z,3E)-1-[7-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]-3,4-dimethyl-4,5-dihydro-3H-azepin-2-yl]penta-1,3-dien-3-yl]-2-methyl-N-propylhexan-1-amine.

Molecular Properties

Compound NameN-[(1Z,3E)-1-[7-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]-3,4-dimethyl-4,5-dihydro-3H-azepin-2-yl]penta-1,3-dien-3-yl]-2-methyl-N-propylhexan-1-amine
PubChem CID170021584
Molecular FormulaC33H54N2
Molecular Weight478.81 g/mol
Exact Mass478.43
IUPAC NameN-[(1Z,3E)-1-[7-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]-3,4-dimethyl-4,5-dihydro-3H-azepin-2-yl]penta-1,3-dien-3-yl]-2-methyl-N-propylhexan-1-amine
SMILESC=C(C)/C(=C\C(=C/C)C1=CCC(C)C(C)C(/C=C\C(=C/C)N(CCC)CC(C)CCCC)=N1)CC
InChIInChI=1S/C33H54N2/c1-11-16-17-26(8)24-35(22-12-2)31(15-5)19-21-32-28(10)27(9)18-20-33(34-32)30(14-4)23-29(13-3)25(6)7/h14-15,19-21,23,26-28H,6,11-13,16-18,22,24H2,1-5,7-10H3/b21-19-,29-23-,30-14+,31-15+
InChIKeyUCBQVNSHDFRERM-ORCTWWQGSA-N
XLogP9.84
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.81
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z,3E)-1-[7-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]-3,4-dimethyl-4,5-dihydro-3H-azepin-2-yl]penta-1,3-dien-3-yl]-2-methyl-N-propylhexan-1-amine?
The IUPAC name of N-[(1Z,3E)-1-[7-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]-3,4-dimethyl-4,5-dihydro-3H-azepin-2-yl]penta-1,3-dien-3-yl]-2-methyl-N-propylhexan-1-amine (CID 170021584) is N-[(1Z,3E)-1-[7-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]-3,4-dimethyl-4,5-dihydro-3H-azepin-2-yl]penta-1,3-dien-3-yl]-2-methyl-N-propylhexan-1-amine.
What is the SMILES notation for N-[(1Z,3E)-1-[7-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]-3,4-dimethyl-4,5-dihydro-3H-azepin-2-yl]penta-1,3-dien-3-yl]-2-methyl-N-propylhexan-1-amine?
The canonical SMILES for N-[(1Z,3E)-1-[7-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]-3,4-dimethyl-4,5-dihydro-3H-azepin-2-yl]penta-1,3-dien-3-yl]-2-methyl-N-propylhexan-1-amine is C=C(C)/C(=C\C(=C/C)C1=CCC(C)C(C)C(/C=C\C(=C/C)N(CCC)CC(C)CCCC)=N1)CC.
What is the InChIKey of N-[(1Z,3E)-1-[7-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]-3,4-dimethyl-4,5-dihydro-3H-azepin-2-yl]penta-1,3-dien-3-yl]-2-methyl-N-propylhexan-1-amine?
The InChIKey is UCBQVNSHDFRERM-ORCTWWQGSA-N. The full InChI is InChI=1S/C33H54N2/c1-11-16-17-26(8)24-35(22-12-2)31(15-5)19-21-32-28(10)27(9)18-20-33(34-32)30(14-4)23-29(13-3)25(6)7/h14-15,19-21,23,26-28H,6,11-13,16-18,22,24H2,1-5,7-10H3/b21-19-,29-23-,30-14+,31-15+.
What are the key properties of N-[(1Z,3E)-1-[7-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]-3,4-dimethyl-4,5-dihydro-3H-azepin-2-yl]penta-1,3-dien-3-yl]-2-methyl-N-propylhexan-1-amine?
N-[(1Z,3E)-1-[7-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]-3,4-dimethyl-4,5-dihydro-3H-azepin-2-yl]penta-1,3-dien-3-yl]-2-methyl-N-propylhexan-1-amine has a molecular weight of 478.81 g/mol, XLogP of 9.84, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,3E)-1-[7-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]-3,4-dimethyl-4,5-dihydro-3H-azepin-2-yl]penta-1,3-dien-3-yl]-2-methyl-N-propylhexan-1-amine is sourced from PubChem (CID 170021584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).