(1E,3E,5E,7E,12E,14E,16E,18E)-10-amino-10-(2-aminoethyl)-3,7,13,17-tetramethyl-1,19-bis(2,6,6-trimethylcyclohexen-1-yl)nonadeca-1,3,5,7,12,14,16,18-octaene-9,11-dione

C43H62N2O2 — CID 87592613

IUPAC(1E,3E,5E,7E,12E,14E,16E,18E)-10-amino-10-(2-aminoethyl)-3,7,13,17-tetramethyl-1,19-bis(2,6,6-trimethylcyclohexen-1-yl)nonadeca-1,3,5,7,12,14,16,18-octaene-9,11-dione
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)C(N)(CCN)C(=O)/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1
InChIInChI=1S/C43H62N2O2/c1-31(21-23-37-35(5)19-13-25-41(37,7)8)15-11-17-33(3)29-39(46)43(45,27-28-44)40(47)30-34(4)18-12-16-32(2)22-24-38-36(6)20-14-26-42(38,9)10/h11-12,15-18,21-24,29-30H,13-14,19-20,25-28,44-45H2,1-10H3/b17-11+,18-12+,23-21+,24-22+,31-15+,32-16+,33-29+,34-30+
InChIKeyGSTISFRISRXCFW-ILBJHRCSSA-N
MW638.98 g/mol
LogP10.23
Rot. Bonds14

About (1E,3E,5E,7E,12E,14E,16E,18E)-10-amino-10-(2-aminoethyl)-3,7,13,17-tetramethyl-1,19-bis(2,6,6-trimethylcyclohexen-1-yl)nonadeca-1,3,5,7,12,14,16,18-octaene-9,11-dione

(1E,3E,5E,7E,12E,14E,16E,18E)-10-amino-10-(2-aminoethyl)-3,7,13,17-tetramethyl-1,19-bis(2,6,6-trimethylcyclohexen-1-yl)nonadeca-1,3,5,7,12,14,16,18-octaene-9,11-dione (PubChem CID 87592613) has the molecular formula C43H62N2O2 and a molecular weight of 638.98 g/mol. Its IUPAC name is (1E,3E,5E,7E,12E,14E,16E,18E)-10-amino-10-(2-aminoethyl)-3,7,13,17-tetramethyl-1,19-bis(2,6,6-trimethylcyclohexen-1-yl)nonadeca-1,3,5,7,12,14,16,18-octaene-9,11-dione.

Molecular Properties

Compound Name(1E,3E,5E,7E,12E,14E,16E,18E)-10-amino-10-(2-aminoethyl)-3,7,13,17-tetramethyl-1,19-bis(2,6,6-trimethylcyclohexen-1-yl)nonadeca-1,3,5,7,12,14,16,18-octaene-9,11-dione
PubChem CID87592613
Molecular FormulaC43H62N2O2
Molecular Weight638.98 g/mol
Exact Mass638.48
IUPAC Name(1E,3E,5E,7E,12E,14E,16E,18E)-10-amino-10-(2-aminoethyl)-3,7,13,17-tetramethyl-1,19-bis(2,6,6-trimethylcyclohexen-1-yl)nonadeca-1,3,5,7,12,14,16,18-octaene-9,11-dione
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)C(N)(CCN)C(=O)/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1
InChIInChI=1S/C43H62N2O2/c1-31(21-23-37-35(5)19-13-25-41(37,7)8)15-11-17-33(3)29-39(46)43(45,27-28-44)40(47)30-34(4)18-12-16-32(2)22-24-38-36(6)20-14-26-42(38,9)10/h11-12,15-18,21-24,29-30H,13-14,19-20,25-28,44-45H2,1-10H3/b17-11+,18-12+,23-21+,24-22+,31-15+,32-16+,33-29+,34-30+
InChIKeyGSTISFRISRXCFW-ILBJHRCSSA-N
XLogP10.23
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.98
LogP ≤ 510.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1E,3E,5E,7E,12E,14E,16E,18E)-10-amino-10-(2-aminoethyl)-3,7,13,17-tetramethyl-1,19-bis(2,6,6-trimethylcyclohexen-1-yl)nonadeca-1,3,5,7,12,14,16,18-octaene-9,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1E,3E,5E,7E,12E,14E,16E,18E)-10-amino-10-(2-aminoethyl)-3,7,13,17-tetramethyl-1,19-bis(2,6,6-trimethylcyclohexen-1-yl)nonadeca-1,3,5,7,12,14,16,18-octaene-9,11-dione?
The IUPAC name of (1E,3E,5E,7E,12E,14E,16E,18E)-10-amino-10-(2-aminoethyl)-3,7,13,17-tetramethyl-1,19-bis(2,6,6-trimethylcyclohexen-1-yl)nonadeca-1,3,5,7,12,14,16,18-octaene-9,11-dione (CID 87592613) is (1E,3E,5E,7E,12E,14E,16E,18E)-10-amino-10-(2-aminoethyl)-3,7,13,17-tetramethyl-1,19-bis(2,6,6-trimethylcyclohexen-1-yl)nonadeca-1,3,5,7,12,14,16,18-octaene-9,11-dione.
What is the SMILES notation for (1E,3E,5E,7E,12E,14E,16E,18E)-10-amino-10-(2-aminoethyl)-3,7,13,17-tetramethyl-1,19-bis(2,6,6-trimethylcyclohexen-1-yl)nonadeca-1,3,5,7,12,14,16,18-octaene-9,11-dione?
The canonical SMILES for (1E,3E,5E,7E,12E,14E,16E,18E)-10-amino-10-(2-aminoethyl)-3,7,13,17-tetramethyl-1,19-bis(2,6,6-trimethylcyclohexen-1-yl)nonadeca-1,3,5,7,12,14,16,18-octaene-9,11-dione is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)C(N)(CCN)C(=O)/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1.
What is the InChIKey of (1E,3E,5E,7E,12E,14E,16E,18E)-10-amino-10-(2-aminoethyl)-3,7,13,17-tetramethyl-1,19-bis(2,6,6-trimethylcyclohexen-1-yl)nonadeca-1,3,5,7,12,14,16,18-octaene-9,11-dione?
The InChIKey is GSTISFRISRXCFW-ILBJHRCSSA-N. The full InChI is InChI=1S/C43H62N2O2/c1-31(21-23-37-35(5)19-13-25-41(37,7)8)15-11-17-33(3)29-39(46)43(45,27-28-44)40(47)30-34(4)18-12-16-32(2)22-24-38-36(6)20-14-26-42(38,9)10/h11-12,15-18,21-24,29-30H,13-14,19-20,25-28,44-45H2,1-10H3/b17-11+,18-12+,23-21+,24-22+,31-15+,32-16+,33-29+,34-30+.
What are the key properties of (1E,3E,5E,7E,12E,14E,16E,18E)-10-amino-10-(2-aminoethyl)-3,7,13,17-tetramethyl-1,19-bis(2,6,6-trimethylcyclohexen-1-yl)nonadeca-1,3,5,7,12,14,16,18-octaene-9,11-dione?
(1E,3E,5E,7E,12E,14E,16E,18E)-10-amino-10-(2-aminoethyl)-3,7,13,17-tetramethyl-1,19-bis(2,6,6-trimethylcyclohexen-1-yl)nonadeca-1,3,5,7,12,14,16,18-octaene-9,11-dione has a molecular weight of 638.98 g/mol, XLogP of 10.23, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,5E,7E,12E,14E,16E,18E)-10-amino-10-(2-aminoethyl)-3,7,13,17-tetramethyl-1,19-bis(2,6,6-trimethylcyclohexen-1-yl)nonadeca-1,3,5,7,12,14,16,18-octaene-9,11-dione is sourced from PubChem (CID 87592613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).