6-N,9-N-bis(2-aminoethyl)-5,10-dideuteriobenzo[g]isoquinoline-6,9-diamine

C17H21N5 — CID 172808417

IUPAC6-N,9-N-bis(2-aminoethyl)-5,10-dideuteriobenzo[g]isoquinoline-6,9-diamine
SMILES[2H]c1c2ccncc2c([2H])c2c(NCCN)ccc(NCCN)c12
InChIInChI=1S/C17H21N5/c18-4-7-21-16-1-2-17(22-8-5-19)15-10-13-11-20-6-3-12(13)9-14(15)16/h1-3,6,9-11,21-22H,4-5,7-8,18-19H2/i9D,10D
InChIKeyRVHSBUBNTMSDAI-QDRJLNDYSA-N
MW297.40 g/mol
LogP2.13
Rot. Bonds6

About 6-N,9-N-bis(2-aminoethyl)-5,10-dideuteriobenzo[g]isoquinoline-6,9-diamine

6-N,9-N-bis(2-aminoethyl)-5,10-dideuteriobenzo[g]isoquinoline-6,9-diamine (PubChem CID 172808417) has the molecular formula C17H21N5 and a molecular weight of 297.40 g/mol. Its IUPAC name is 6-N,9-N-bis(2-aminoethyl)-5,10-dideuteriobenzo[g]isoquinoline-6,9-diamine.

Molecular Properties

Compound Name6-N,9-N-bis(2-aminoethyl)-5,10-dideuteriobenzo[g]isoquinoline-6,9-diamine
PubChem CID172808417
Molecular FormulaC17H21N5
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Name6-N,9-N-bis(2-aminoethyl)-5,10-dideuteriobenzo[g]isoquinoline-6,9-diamine
SMILES[2H]c1c2ccncc2c([2H])c2c(NCCN)ccc(NCCN)c12
InChIInChI=1S/C17H21N5/c18-4-7-21-16-1-2-17(22-8-5-19)15-10-13-11-20-6-3-12(13)9-14(15)16/h1-3,6,9-11,21-22H,4-5,7-8,18-19H2/i9D,10D
InChIKeyRVHSBUBNTMSDAI-QDRJLNDYSA-N
XLogP2.13
TPSA88.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-N,9-N-bis(2-aminoethyl)-5,10-dideuteriobenzo[g]isoquinoline-6,9-diamine?
The IUPAC name of 6-N,9-N-bis(2-aminoethyl)-5,10-dideuteriobenzo[g]isoquinoline-6,9-diamine (CID 172808417) is 6-N,9-N-bis(2-aminoethyl)-5,10-dideuteriobenzo[g]isoquinoline-6,9-diamine.
What is the SMILES notation for 6-N,9-N-bis(2-aminoethyl)-5,10-dideuteriobenzo[g]isoquinoline-6,9-diamine?
The canonical SMILES for 6-N,9-N-bis(2-aminoethyl)-5,10-dideuteriobenzo[g]isoquinoline-6,9-diamine is [2H]c1c2ccncc2c([2H])c2c(NCCN)ccc(NCCN)c12.
What is the InChIKey of 6-N,9-N-bis(2-aminoethyl)-5,10-dideuteriobenzo[g]isoquinoline-6,9-diamine?
The InChIKey is RVHSBUBNTMSDAI-QDRJLNDYSA-N. The full InChI is InChI=1S/C17H21N5/c18-4-7-21-16-1-2-17(22-8-5-19)15-10-13-11-20-6-3-12(13)9-14(15)16/h1-3,6,9-11,21-22H,4-5,7-8,18-19H2/i9D,10D.
What are the key properties of 6-N,9-N-bis(2-aminoethyl)-5,10-dideuteriobenzo[g]isoquinoline-6,9-diamine?
6-N,9-N-bis(2-aminoethyl)-5,10-dideuteriobenzo[g]isoquinoline-6,9-diamine has a molecular weight of 297.40 g/mol, XLogP of 2.13, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,9-N-bis(2-aminoethyl)-5,10-dideuteriobenzo[g]isoquinoline-6,9-diamine is sourced from PubChem (CID 172808417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).