ethane;2-ethenyl-N-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-3,3-dimethyl-1-[(Z)-prop-1-enyl]inden-5-amine

C33H43N — CID 153374290

IUPACethane;2-ethenyl-N-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-3,3-dimethyl-1-[(Z)-prop-1-enyl]inden-5-amine
SMILESC=C/C=C\C(=C/C)c1ccc(Nc2ccc3c(c2)C(C)(C)C(C=C)=C3/C=C\C)cc1.CC.CC
InChIInChI=1S/C29H31N.2C2H6/c1-7-11-13-21(9-3)22-14-16-23(17-15-22)30-24-18-19-26-25(12-8-2)27(10-4)29(5,6)28(26)20-24;2*1-2/h7-20,30H,1,4H2,2-3,5-6H3;2*1-2H3/b12-8-,13-11-,21-9+;;
InChIKeyBIBNQRDYLTXBLW-GODIGCGXSA-N
MW453.71 g/mol
LogP10.44
Rot. Bonds7

About ethane;2-ethenyl-N-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-3,3-dimethyl-1-[(Z)-prop-1-enyl]inden-5-amine

ethane;2-ethenyl-N-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-3,3-dimethyl-1-[(Z)-prop-1-enyl]inden-5-amine (PubChem CID 153374290) has the molecular formula C33H43N and a molecular weight of 453.71 g/mol. Its IUPAC name is ethane;2-ethenyl-N-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-3,3-dimethyl-1-[(Z)-prop-1-enyl]inden-5-amine.

Molecular Properties

Compound Nameethane;2-ethenyl-N-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-3,3-dimethyl-1-[(Z)-prop-1-enyl]inden-5-amine
PubChem CID153374290
Molecular FormulaC33H43N
Molecular Weight453.71 g/mol
Exact Mass453.34
IUPAC Nameethane;2-ethenyl-N-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-3,3-dimethyl-1-[(Z)-prop-1-enyl]inden-5-amine
SMILESC=C/C=C\C(=C/C)c1ccc(Nc2ccc3c(c2)C(C)(C)C(C=C)=C3/C=C\C)cc1.CC.CC
InChIInChI=1S/C29H31N.2C2H6/c1-7-11-13-21(9-3)22-14-16-23(17-15-22)30-24-18-19-26-25(12-8-2)27(10-4)29(5,6)28(26)20-24;2*1-2/h7-20,30H,1,4H2,2-3,5-6H3;2*1-2H3/b12-8-,13-11-,21-9+;;
InChIKeyBIBNQRDYLTXBLW-GODIGCGXSA-N
XLogP10.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.71
LogP ≤ 510.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-ethenyl-N-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-3,3-dimethyl-1-[(Z)-prop-1-enyl]inden-5-amine?
The IUPAC name of ethane;2-ethenyl-N-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-3,3-dimethyl-1-[(Z)-prop-1-enyl]inden-5-amine (CID 153374290) is ethane;2-ethenyl-N-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-3,3-dimethyl-1-[(Z)-prop-1-enyl]inden-5-amine.
What is the SMILES notation for ethane;2-ethenyl-N-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-3,3-dimethyl-1-[(Z)-prop-1-enyl]inden-5-amine?
The canonical SMILES for ethane;2-ethenyl-N-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-3,3-dimethyl-1-[(Z)-prop-1-enyl]inden-5-amine is C=C/C=C\C(=C/C)c1ccc(Nc2ccc3c(c2)C(C)(C)C(C=C)=C3/C=C\C)cc1.CC.CC.
What is the InChIKey of ethane;2-ethenyl-N-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-3,3-dimethyl-1-[(Z)-prop-1-enyl]inden-5-amine?
The InChIKey is BIBNQRDYLTXBLW-GODIGCGXSA-N. The full InChI is InChI=1S/C29H31N.2C2H6/c1-7-11-13-21(9-3)22-14-16-23(17-15-22)30-24-18-19-26-25(12-8-2)27(10-4)29(5,6)28(26)20-24;2*1-2/h7-20,30H,1,4H2,2-3,5-6H3;2*1-2H3/b12-8-,13-11-,21-9+;;.
What are the key properties of ethane;2-ethenyl-N-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-3,3-dimethyl-1-[(Z)-prop-1-enyl]inden-5-amine?
ethane;2-ethenyl-N-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-3,3-dimethyl-1-[(Z)-prop-1-enyl]inden-5-amine has a molecular weight of 453.71 g/mol, XLogP of 10.44, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethenyl-N-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-3,3-dimethyl-1-[(Z)-prop-1-enyl]inden-5-amine is sourced from PubChem (CID 153374290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).