2-(11-amino-2,2,12-trimethyltridecyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol

C28H44N2O2 — CID 54271084

IUPAC2-(11-amino-2,2,12-trimethyltridecyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol
SMILESCC(C)C(N)CCCCCCCCC(C)(C)Cn1c(O)c2c(c1O)-c1ccccc1CC2
InChIInChI=1S/C28H44N2O2/c1-20(2)24(29)15-9-7-5-6-8-12-18-28(3,4)19-30-26(31)23-17-16-21-13-10-11-14-22(21)25(23)27(30)32/h10-11,13-14,20,24,31-32H,5-9,12,15-19,29H2,1-4H3
InChIKeyRKEFPAMHKCFRMT-UHFFFAOYSA-N
MW440.67 g/mol
LogP6.80
Rot. Bonds12

About 2-(11-amino-2,2,12-trimethyltridecyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol

2-(11-amino-2,2,12-trimethyltridecyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol (PubChem CID 54271084) has the molecular formula C28H44N2O2 and a molecular weight of 440.67 g/mol. Its IUPAC name is 2-(11-amino-2,2,12-trimethyltridecyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol.

Molecular Properties

Compound Name2-(11-amino-2,2,12-trimethyltridecyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol
PubChem CID54271084
Molecular FormulaC28H44N2O2
Molecular Weight440.67 g/mol
Exact Mass440.34
IUPAC Name2-(11-amino-2,2,12-trimethyltridecyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol
SMILESCC(C)C(N)CCCCCCCCC(C)(C)Cn1c(O)c2c(c1O)-c1ccccc1CC2
InChIInChI=1S/C28H44N2O2/c1-20(2)24(29)15-9-7-5-6-8-12-18-28(3,4)19-30-26(31)23-17-16-21-13-10-11-14-22(21)25(23)27(30)32/h10-11,13-14,20,24,31-32H,5-9,12,15-19,29H2,1-4H3
InChIKeyRKEFPAMHKCFRMT-UHFFFAOYSA-N
XLogP6.80
TPSA71.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 56.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(11-amino-2,2,12-trimethyltridecyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol?
The IUPAC name of 2-(11-amino-2,2,12-trimethyltridecyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol (CID 54271084) is 2-(11-amino-2,2,12-trimethyltridecyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol.
What is the SMILES notation for 2-(11-amino-2,2,12-trimethyltridecyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol?
The canonical SMILES for 2-(11-amino-2,2,12-trimethyltridecyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol is CC(C)C(N)CCCCCCCCC(C)(C)Cn1c(O)c2c(c1O)-c1ccccc1CC2.
What is the InChIKey of 2-(11-amino-2,2,12-trimethyltridecyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol?
The InChIKey is RKEFPAMHKCFRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2O2/c1-20(2)24(29)15-9-7-5-6-8-12-18-28(3,4)19-30-26(31)23-17-16-21-13-10-11-14-22(21)25(23)27(30)32/h10-11,13-14,20,24,31-32H,5-9,12,15-19,29H2,1-4H3.
What are the key properties of 2-(11-amino-2,2,12-trimethyltridecyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol?
2-(11-amino-2,2,12-trimethyltridecyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol has a molecular weight of 440.67 g/mol, XLogP of 6.80, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11-amino-2,2,12-trimethyltridecyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol is sourced from PubChem (CID 54271084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).