N'-[(3E)-6-butan-2-yl-3-[2-(5-ethyl-1,3-dimethyl-2,5,6,7-tetrahydroazocin-1-ium-4-yl)pentan-2-yl]-2,8-dimethylcyclonon-3-en-1-yl]-N-cyclohexa-2,4-dien-1-yl-N'-ethylbutane-1,4-diamine

C43H75N3 — CID 91404023

IUPACN'-[(3E)-6-butan-2-yl-3-[2-(5-ethyl-1,3-dimethyl-2,5,6,7-tetrahydroazocin-1-ium-4-yl)pentan-2-yl]-2,8-dimethylcyclonon-3-en-1-yl]-N-cyclohexa-2,4-dien-1-yl-N'-ethylbutane-1,4-diamine
SMILESC[CH-]CC(C)(C1=C(C)C/[N+](C)=C\CCC1CC)/C1=C/CC(C(C)CC)CC(C)CC(N(CC)CCCCNC2C=CC=CC2)C1C
InChIInChI=1S/C43H75N3/c1-11-26-43(9,42-35(7)32-45(10)28-20-21-37(42)13-3)40-25-24-38(34(6)12-2)30-33(5)31-41(36(40)8)46(14-4)29-19-18-27-44-39-22-16-15-17-23-39/h11,15-17,22,25,28,33-34,36-39,41,44H,12-14,18-21,23-24,26-27,29-32H2,1-10H3/b40-25+,42-35?,45-28-
InChIKeyQSFKGVSAQNDJRY-SZSVQRHNSA-N
MW634.09 g/mol
LogP10.45
Rot. Bonds15

About N'-[(3E)-6-butan-2-yl-3-[2-(5-ethyl-1,3-dimethyl-2,5,6,7-tetrahydroazocin-1-ium-4-yl)pentan-2-yl]-2,8-dimethylcyclonon-3-en-1-yl]-N-cyclohexa-2,4-dien-1-yl-N'-ethylbutane-1,4-diamine

N'-[(3E)-6-butan-2-yl-3-[2-(5-ethyl-1,3-dimethyl-2,5,6,7-tetrahydroazocin-1-ium-4-yl)pentan-2-yl]-2,8-dimethylcyclonon-3-en-1-yl]-N-cyclohexa-2,4-dien-1-yl-N'-ethylbutane-1,4-diamine (PubChem CID 91404023) has the molecular formula C43H75N3 and a molecular weight of 634.09 g/mol. Its IUPAC name is N'-[(3E)-6-butan-2-yl-3-[2-(5-ethyl-1,3-dimethyl-2,5,6,7-tetrahydroazocin-1-ium-4-yl)pentan-2-yl]-2,8-dimethylcyclonon-3-en-1-yl]-N-cyclohexa-2,4-dien-1-yl-N'-ethylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-[(3E)-6-butan-2-yl-3-[2-(5-ethyl-1,3-dimethyl-2,5,6,7-tetrahydroazocin-1-ium-4-yl)pentan-2-yl]-2,8-dimethylcyclonon-3-en-1-yl]-N-cyclohexa-2,4-dien-1-yl-N'-ethylbutane-1,4-diamine
PubChem CID91404023
Molecular FormulaC43H75N3
Molecular Weight634.09 g/mol
Exact Mass633.60
IUPAC NameN'-[(3E)-6-butan-2-yl-3-[2-(5-ethyl-1,3-dimethyl-2,5,6,7-tetrahydroazocin-1-ium-4-yl)pentan-2-yl]-2,8-dimethylcyclonon-3-en-1-yl]-N-cyclohexa-2,4-dien-1-yl-N'-ethylbutane-1,4-diamine
SMILESC[CH-]CC(C)(C1=C(C)C/[N+](C)=C\CCC1CC)/C1=C/CC(C(C)CC)CC(C)CC(N(CC)CCCCNC2C=CC=CC2)C1C
InChIInChI=1S/C43H75N3/c1-11-26-43(9,42-35(7)32-45(10)28-20-21-37(42)13-3)40-25-24-38(34(6)12-2)30-33(5)31-41(36(40)8)46(14-4)29-19-18-27-44-39-22-16-15-17-23-39/h11,15-17,22,25,28,33-34,36-39,41,44H,12-14,18-21,23-24,26-27,29-32H2,1-10H3/b40-25+,42-35?,45-28-
InChIKeyQSFKGVSAQNDJRY-SZSVQRHNSA-N
XLogP10.45
TPSA18.28 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.09
LogP ≤ 510.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N'-[(3E)-6-butan-2-yl-3-[2-(5-ethyl-1,3-dimethyl-2,5,6,7-tetrahydroazocin-1-ium-4-yl)pentan-2-yl]-2,8-dimethylcyclonon-3-en-1-yl]-N-cyclohexa-2,4-dien-1-yl-N'-ethylbutane-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[(3E)-6-butan-2-yl-3-[2-(5-ethyl-1,3-dimethyl-2,5,6,7-tetrahydroazocin-1-ium-4-yl)pentan-2-yl]-2,8-dimethylcyclonon-3-en-1-yl]-N-cyclohexa-2,4-dien-1-yl-N'-ethylbutane-1,4-diamine?
The IUPAC name of N'-[(3E)-6-butan-2-yl-3-[2-(5-ethyl-1,3-dimethyl-2,5,6,7-tetrahydroazocin-1-ium-4-yl)pentan-2-yl]-2,8-dimethylcyclonon-3-en-1-yl]-N-cyclohexa-2,4-dien-1-yl-N'-ethylbutane-1,4-diamine (CID 91404023) is N'-[(3E)-6-butan-2-yl-3-[2-(5-ethyl-1,3-dimethyl-2,5,6,7-tetrahydroazocin-1-ium-4-yl)pentan-2-yl]-2,8-dimethylcyclonon-3-en-1-yl]-N-cyclohexa-2,4-dien-1-yl-N'-ethylbutane-1,4-diamine.
What is the SMILES notation for N'-[(3E)-6-butan-2-yl-3-[2-(5-ethyl-1,3-dimethyl-2,5,6,7-tetrahydroazocin-1-ium-4-yl)pentan-2-yl]-2,8-dimethylcyclonon-3-en-1-yl]-N-cyclohexa-2,4-dien-1-yl-N'-ethylbutane-1,4-diamine?
The canonical SMILES for N'-[(3E)-6-butan-2-yl-3-[2-(5-ethyl-1,3-dimethyl-2,5,6,7-tetrahydroazocin-1-ium-4-yl)pentan-2-yl]-2,8-dimethylcyclonon-3-en-1-yl]-N-cyclohexa-2,4-dien-1-yl-N'-ethylbutane-1,4-diamine is C[CH-]CC(C)(C1=C(C)C/[N+](C)=C\CCC1CC)/C1=C/CC(C(C)CC)CC(C)CC(N(CC)CCCCNC2C=CC=CC2)C1C.
What is the InChIKey of N'-[(3E)-6-butan-2-yl-3-[2-(5-ethyl-1,3-dimethyl-2,5,6,7-tetrahydroazocin-1-ium-4-yl)pentan-2-yl]-2,8-dimethylcyclonon-3-en-1-yl]-N-cyclohexa-2,4-dien-1-yl-N'-ethylbutane-1,4-diamine?
The InChIKey is QSFKGVSAQNDJRY-SZSVQRHNSA-N. The full InChI is InChI=1S/C43H75N3/c1-11-26-43(9,42-35(7)32-45(10)28-20-21-37(42)13-3)40-25-24-38(34(6)12-2)30-33(5)31-41(36(40)8)46(14-4)29-19-18-27-44-39-22-16-15-17-23-39/h11,15-17,22,25,28,33-34,36-39,41,44H,12-14,18-21,23-24,26-27,29-32H2,1-10H3/b40-25+,42-35?,45-28-.
What are the key properties of N'-[(3E)-6-butan-2-yl-3-[2-(5-ethyl-1,3-dimethyl-2,5,6,7-tetrahydroazocin-1-ium-4-yl)pentan-2-yl]-2,8-dimethylcyclonon-3-en-1-yl]-N-cyclohexa-2,4-dien-1-yl-N'-ethylbutane-1,4-diamine?
N'-[(3E)-6-butan-2-yl-3-[2-(5-ethyl-1,3-dimethyl-2,5,6,7-tetrahydroazocin-1-ium-4-yl)pentan-2-yl]-2,8-dimethylcyclonon-3-en-1-yl]-N-cyclohexa-2,4-dien-1-yl-N'-ethylbutane-1,4-diamine has a molecular weight of 634.09 g/mol, XLogP of 10.45, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3E)-6-butan-2-yl-3-[2-(5-ethyl-1,3-dimethyl-2,5,6,7-tetrahydroazocin-1-ium-4-yl)pentan-2-yl]-2,8-dimethylcyclonon-3-en-1-yl]-N-cyclohexa-2,4-dien-1-yl-N'-ethylbutane-1,4-diamine is sourced from PubChem (CID 91404023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).