(Z)-N-[2,3-dimethyl-3-(6-methyl-5-propylcyclohepta-1,3,6-trien-1-yl)butan-2-yl]-2-ethylidene-N-methyl-6-[5-[3-(6-methylcyclohex-2-en-1-yl)propyl]cyclooctyl]iminohept-3-en-1-amine

C45H74N2 — CID 90820810

IUPAC(Z)-N-[2,3-dimethyl-3-(6-methyl-5-propylcyclohepta-1,3,6-trien-1-yl)butan-2-yl]-2-ethylidene-N-methyl-6-[5-[3-(6-methylcyclohex-2-en-1-yl)propyl]cyclooctyl]iminohept-3-en-1-amine
SMILESCC=C(/C=C\C/C(C)=N/C1CCCC(CCCC2C=CCCC2C)CCC1)CN(C)C(C)(C)C(C)(C)C1=CC=CC(CCC)C(C)=C1
InChIInChI=1S/C45H74N2/c1-11-20-40-29-19-30-42(33-36(40)4)44(6,7)45(8,9)47(10)34-38(12-2)23-15-22-37(5)46-43-31-17-25-39(26-18-32-43)24-16-28-41-27-14-13-21-35(41)3/h12,14-15,19,23,27,29-30,33,35,39-41,43H,11,13,16-18,20-22,24-26,28,31-32,34H2,1-10H3/b23-15-,38-12?,46-37+
InChIKeyXCIFVGMEVWBVOQ-RBPNMRDHSA-N
MW643.10 g/mol
LogP13.05
Rot. Bonds15

About (Z)-N-[2,3-dimethyl-3-(6-methyl-5-propylcyclohepta-1,3,6-trien-1-yl)butan-2-yl]-2-ethylidene-N-methyl-6-[5-[3-(6-methylcyclohex-2-en-1-yl)propyl]cyclooctyl]iminohept-3-en-1-amine

(Z)-N-[2,3-dimethyl-3-(6-methyl-5-propylcyclohepta-1,3,6-trien-1-yl)butan-2-yl]-2-ethylidene-N-methyl-6-[5-[3-(6-methylcyclohex-2-en-1-yl)propyl]cyclooctyl]iminohept-3-en-1-amine (PubChem CID 90820810) has the molecular formula C45H74N2 and a molecular weight of 643.10 g/mol. Its IUPAC name is (Z)-N-[2,3-dimethyl-3-(6-methyl-5-propylcyclohepta-1,3,6-trien-1-yl)butan-2-yl]-2-ethylidene-N-methyl-6-[5-[3-(6-methylcyclohex-2-en-1-yl)propyl]cyclooctyl]iminohept-3-en-1-amine.

Molecular Properties

Compound Name(Z)-N-[2,3-dimethyl-3-(6-methyl-5-propylcyclohepta-1,3,6-trien-1-yl)butan-2-yl]-2-ethylidene-N-methyl-6-[5-[3-(6-methylcyclohex-2-en-1-yl)propyl]cyclooctyl]iminohept-3-en-1-amine
PubChem CID90820810
Molecular FormulaC45H74N2
Molecular Weight643.10 g/mol
Exact Mass642.59
IUPAC Name(Z)-N-[2,3-dimethyl-3-(6-methyl-5-propylcyclohepta-1,3,6-trien-1-yl)butan-2-yl]-2-ethylidene-N-methyl-6-[5-[3-(6-methylcyclohex-2-en-1-yl)propyl]cyclooctyl]iminohept-3-en-1-amine
SMILESCC=C(/C=C\C/C(C)=N/C1CCCC(CCCC2C=CCCC2C)CCC1)CN(C)C(C)(C)C(C)(C)C1=CC=CC(CCC)C(C)=C1
InChIInChI=1S/C45H74N2/c1-11-20-40-29-19-30-42(33-36(40)4)44(6,7)45(8,9)47(10)34-38(12-2)23-15-22-37(5)46-43-31-17-25-39(26-18-32-43)24-16-28-41-27-14-13-21-35(41)3/h12,14-15,19,23,27,29-30,33,35,39-41,43H,11,13,16-18,20-22,24-26,28,31-32,34H2,1-10H3/b23-15-,38-12?,46-37+
InChIKeyXCIFVGMEVWBVOQ-RBPNMRDHSA-N
XLogP13.05
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.10
LogP ≤ 513.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (Z)-N-[2,3-dimethyl-3-(6-methyl-5-propylcyclohepta-1,3,6-trien-1-yl)butan-2-yl]-2-ethylidene-N-methyl-6-[5-[3-(6-methylcyclohex-2-en-1-yl)propyl]cyclooctyl]iminohept-3-en-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2,3-dimethyl-3-(6-methyl-5-propylcyclohepta-1,3,6-trien-1-yl)butan-2-yl]-2-ethylidene-N-methyl-6-[5-[3-(6-methylcyclohex-2-en-1-yl)propyl]cyclooctyl]iminohept-3-en-1-amine?
The IUPAC name of (Z)-N-[2,3-dimethyl-3-(6-methyl-5-propylcyclohepta-1,3,6-trien-1-yl)butan-2-yl]-2-ethylidene-N-methyl-6-[5-[3-(6-methylcyclohex-2-en-1-yl)propyl]cyclooctyl]iminohept-3-en-1-amine (CID 90820810) is (Z)-N-[2,3-dimethyl-3-(6-methyl-5-propylcyclohepta-1,3,6-trien-1-yl)butan-2-yl]-2-ethylidene-N-methyl-6-[5-[3-(6-methylcyclohex-2-en-1-yl)propyl]cyclooctyl]iminohept-3-en-1-amine.
What is the SMILES notation for (Z)-N-[2,3-dimethyl-3-(6-methyl-5-propylcyclohepta-1,3,6-trien-1-yl)butan-2-yl]-2-ethylidene-N-methyl-6-[5-[3-(6-methylcyclohex-2-en-1-yl)propyl]cyclooctyl]iminohept-3-en-1-amine?
The canonical SMILES for (Z)-N-[2,3-dimethyl-3-(6-methyl-5-propylcyclohepta-1,3,6-trien-1-yl)butan-2-yl]-2-ethylidene-N-methyl-6-[5-[3-(6-methylcyclohex-2-en-1-yl)propyl]cyclooctyl]iminohept-3-en-1-amine is CC=C(/C=C\C/C(C)=N/C1CCCC(CCCC2C=CCCC2C)CCC1)CN(C)C(C)(C)C(C)(C)C1=CC=CC(CCC)C(C)=C1.
What is the InChIKey of (Z)-N-[2,3-dimethyl-3-(6-methyl-5-propylcyclohepta-1,3,6-trien-1-yl)butan-2-yl]-2-ethylidene-N-methyl-6-[5-[3-(6-methylcyclohex-2-en-1-yl)propyl]cyclooctyl]iminohept-3-en-1-amine?
The InChIKey is XCIFVGMEVWBVOQ-RBPNMRDHSA-N. The full InChI is InChI=1S/C45H74N2/c1-11-20-40-29-19-30-42(33-36(40)4)44(6,7)45(8,9)47(10)34-38(12-2)23-15-22-37(5)46-43-31-17-25-39(26-18-32-43)24-16-28-41-27-14-13-21-35(41)3/h12,14-15,19,23,27,29-30,33,35,39-41,43H,11,13,16-18,20-22,24-26,28,31-32,34H2,1-10H3/b23-15-,38-12?,46-37+.
What are the key properties of (Z)-N-[2,3-dimethyl-3-(6-methyl-5-propylcyclohepta-1,3,6-trien-1-yl)butan-2-yl]-2-ethylidene-N-methyl-6-[5-[3-(6-methylcyclohex-2-en-1-yl)propyl]cyclooctyl]iminohept-3-en-1-amine?
(Z)-N-[2,3-dimethyl-3-(6-methyl-5-propylcyclohepta-1,3,6-trien-1-yl)butan-2-yl]-2-ethylidene-N-methyl-6-[5-[3-(6-methylcyclohex-2-en-1-yl)propyl]cyclooctyl]iminohept-3-en-1-amine has a molecular weight of 643.10 g/mol, XLogP of 13.05, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[2,3-dimethyl-3-(6-methyl-5-propylcyclohepta-1,3,6-trien-1-yl)butan-2-yl]-2-ethylidene-N-methyl-6-[5-[3-(6-methylcyclohex-2-en-1-yl)propyl]cyclooctyl]iminohept-3-en-1-amine is sourced from PubChem (CID 90820810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).