(2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-amine

C28H43NO — CID 42637734

IUPAC(2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-amine
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(N)c(C)c(C)c2O1
InChIInChI=1S/C28H43NO/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h11,13,15,19H,8-10,12,14,16-18,29H2,1-7H3/b21-13+,22-15+/t28-/m1/s1
InChIKeyAFVQSZCQZVIYLW-WAZJVIJMSA-N
MW409.66 g/mol
LogP8.17
Rot. Bonds9

About (2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-amine

(2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-amine (PubChem CID 42637734) has the molecular formula C28H43NO and a molecular weight of 409.66 g/mol. Its IUPAC name is (2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-amine.

Molecular Properties

Compound Name(2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-amine
PubChem CID42637734
Molecular FormulaC28H43NO
Molecular Weight409.66 g/mol
Exact Mass409.33
IUPAC Name(2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-amine
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(N)c(C)c(C)c2O1
InChIInChI=1S/C28H43NO/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h11,13,15,19H,8-10,12,14,16-18,29H2,1-7H3/b21-13+,22-15+/t28-/m1/s1
InChIKeyAFVQSZCQZVIYLW-WAZJVIJMSA-N
XLogP8.17
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.66
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-amine?
The IUPAC name of (2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-amine (CID 42637734) is (2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-amine.
What is the SMILES notation for (2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-amine?
The canonical SMILES for (2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-amine is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(N)c(C)c(C)c2O1.
What is the InChIKey of (2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-amine?
The InChIKey is AFVQSZCQZVIYLW-WAZJVIJMSA-N. The full InChI is InChI=1S/C28H43NO/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h11,13,15,19H,8-10,12,14,16-18,29H2,1-7H3/b21-13+,22-15+/t28-/m1/s1.
What are the key properties of (2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-amine?
(2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-amine has a molecular weight of 409.66 g/mol, XLogP of 8.17, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 42637734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).