ethane;N-[2-(3-formylphenyl)ethyl]-18,18-dimethyl-17-oxohexacyclo[11.8.0.01,14.02,10.05,9.014,19]henicosane-5-carboxamide;N-methyl-1-pyridin-2-ylmethanamine;prop-1-ene

C45H65N3O3 — CID 145495192

IUPACethane;N-[2-(3-formylphenyl)ethyl]-18,18-dimethyl-17-oxohexacyclo[11.8.0.01,14.02,10.05,9.014,19]henicosane-5-carboxamide;N-methyl-1-pyridin-2-ylmethanamine;prop-1-ene
SMILESC=CC.CC.CC1(C)C(=O)CCC23C1CCC21C2CCC4(C(=O)NCCc5cccc(C=O)c5)CCCC4C2CCC13.CNCc1ccccn1
InChIInChI=1S/C33H43NO3.C7H10N2.C3H6.C2H6/c1-30(2)26-11-16-32-25-10-15-31(29(37)34-18-13-21-5-3-6-22(19-21)20-35)14-4-7-24(31)23(25)8-9-27(32)33(26,32)17-12-28(30)36;1-8-6-7-4-2-3-5-9-7;1-3-2;1-2/h3,5-6,19-20,23-27H,4,7-18H2,1-2H3,(H,34,37);2-5,8H,6H2,1H3;3H,1H2,2H3;1-2H3
InChIKeyIHDUCQURLOKYQV-UHFFFAOYSA-N
MW696.03 g/mol
LogP9.19
Rot. Bonds7

About ethane;N-[2-(3-formylphenyl)ethyl]-18,18-dimethyl-17-oxohexacyclo[11.8.0.01,14.02,10.05,9.014,19]henicosane-5-carboxamide;N-methyl-1-pyridin-2-ylmethanamine;prop-1-ene

ethane;N-[2-(3-formylphenyl)ethyl]-18,18-dimethyl-17-oxohexacyclo[11.8.0.01,14.02,10.05,9.014,19]henicosane-5-carboxamide;N-methyl-1-pyridin-2-ylmethanamine;prop-1-ene (PubChem CID 145495192) has the molecular formula C45H65N3O3 and a molecular weight of 696.03 g/mol. Its IUPAC name is ethane;N-[2-(3-formylphenyl)ethyl]-18,18-dimethyl-17-oxohexacyclo[11.8.0.01,14.02,10.05,9.014,19]henicosane-5-carboxamide;N-methyl-1-pyridin-2-ylmethanamine;prop-1-ene.

Molecular Properties

Compound Nameethane;N-[2-(3-formylphenyl)ethyl]-18,18-dimethyl-17-oxohexacyclo[11.8.0.01,14.02,10.05,9.014,19]henicosane-5-carboxamide;N-methyl-1-pyridin-2-ylmethanamine;prop-1-ene
PubChem CID145495192
Molecular FormulaC45H65N3O3
Molecular Weight696.03 g/mol
Exact Mass695.50
IUPAC Nameethane;N-[2-(3-formylphenyl)ethyl]-18,18-dimethyl-17-oxohexacyclo[11.8.0.01,14.02,10.05,9.014,19]henicosane-5-carboxamide;N-methyl-1-pyridin-2-ylmethanamine;prop-1-ene
SMILESC=CC.CC.CC1(C)C(=O)CCC23C1CCC21C2CCC4(C(=O)NCCc5cccc(C=O)c5)CCCC4C2CCC13.CNCc1ccccn1
InChIInChI=1S/C33H43NO3.C7H10N2.C3H6.C2H6/c1-30(2)26-11-16-32-25-10-15-31(29(37)34-18-13-21-5-3-6-22(19-21)20-35)14-4-7-24(31)23(25)8-9-27(32)33(26,32)17-12-28(30)36;1-8-6-7-4-2-3-5-9-7;1-3-2;1-2/h3,5-6,19-20,23-27H,4,7-18H2,1-2H3,(H,34,37);2-5,8H,6H2,1H3;3H,1H2,2H3;1-2H3
InChIKeyIHDUCQURLOKYQV-UHFFFAOYSA-N
XLogP9.19
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.03
LogP ≤ 59.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;N-[2-(3-formylphenyl)ethyl]-18,18-dimethyl-17-oxohexacyclo[11.8.0.01,14.02,10.05,9.014,19]henicosane-5-carboxamide;N-methyl-1-pyridin-2-ylmethanamine;prop-1-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[2-(3-formylphenyl)ethyl]-18,18-dimethyl-17-oxohexacyclo[11.8.0.01,14.02,10.05,9.014,19]henicosane-5-carboxamide;N-methyl-1-pyridin-2-ylmethanamine;prop-1-ene?
The IUPAC name of ethane;N-[2-(3-formylphenyl)ethyl]-18,18-dimethyl-17-oxohexacyclo[11.8.0.01,14.02,10.05,9.014,19]henicosane-5-carboxamide;N-methyl-1-pyridin-2-ylmethanamine;prop-1-ene (CID 145495192) is ethane;N-[2-(3-formylphenyl)ethyl]-18,18-dimethyl-17-oxohexacyclo[11.8.0.01,14.02,10.05,9.014,19]henicosane-5-carboxamide;N-methyl-1-pyridin-2-ylmethanamine;prop-1-ene.
What is the SMILES notation for ethane;N-[2-(3-formylphenyl)ethyl]-18,18-dimethyl-17-oxohexacyclo[11.8.0.01,14.02,10.05,9.014,19]henicosane-5-carboxamide;N-methyl-1-pyridin-2-ylmethanamine;prop-1-ene?
The canonical SMILES for ethane;N-[2-(3-formylphenyl)ethyl]-18,18-dimethyl-17-oxohexacyclo[11.8.0.01,14.02,10.05,9.014,19]henicosane-5-carboxamide;N-methyl-1-pyridin-2-ylmethanamine;prop-1-ene is C=CC.CC.CC1(C)C(=O)CCC23C1CCC21C2CCC4(C(=O)NCCc5cccc(C=O)c5)CCCC4C2CCC13.CNCc1ccccn1.
What is the InChIKey of ethane;N-[2-(3-formylphenyl)ethyl]-18,18-dimethyl-17-oxohexacyclo[11.8.0.01,14.02,10.05,9.014,19]henicosane-5-carboxamide;N-methyl-1-pyridin-2-ylmethanamine;prop-1-ene?
The InChIKey is IHDUCQURLOKYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43NO3.C7H10N2.C3H6.C2H6/c1-30(2)26-11-16-32-25-10-15-31(29(37)34-18-13-21-5-3-6-22(19-21)20-35)14-4-7-24(31)23(25)8-9-27(32)33(26,32)17-12-28(30)36;1-8-6-7-4-2-3-5-9-7;1-3-2;1-2/h3,5-6,19-20,23-27H,4,7-18H2,1-2H3,(H,34,37);2-5,8H,6H2,1H3;3H,1H2,2H3;1-2H3.
What are the key properties of ethane;N-[2-(3-formylphenyl)ethyl]-18,18-dimethyl-17-oxohexacyclo[11.8.0.01,14.02,10.05,9.014,19]henicosane-5-carboxamide;N-methyl-1-pyridin-2-ylmethanamine;prop-1-ene?
ethane;N-[2-(3-formylphenyl)ethyl]-18,18-dimethyl-17-oxohexacyclo[11.8.0.01,14.02,10.05,9.014,19]henicosane-5-carboxamide;N-methyl-1-pyridin-2-ylmethanamine;prop-1-ene has a molecular weight of 696.03 g/mol, XLogP of 9.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[2-(3-formylphenyl)ethyl]-18,18-dimethyl-17-oxohexacyclo[11.8.0.01,14.02,10.05,9.014,19]henicosane-5-carboxamide;N-methyl-1-pyridin-2-ylmethanamine;prop-1-ene is sourced from PubChem (CID 145495192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).