1-N,4-N-bis[1-(dimethylamino)propyl]benzo[g]phthalazine-1,4-diamine

C22H32N6 — CID 67580499

IUPAC1-N,4-N-bis[1-(dimethylamino)propyl]benzo[g]phthalazine-1,4-diamine
SMILESCCC(Nc1nnc(NC(CC)N(C)C)c2cc3ccccc3cc12)N(C)C
InChIInChI=1S/C22H32N6/c1-7-19(27(3)4)23-21-17-13-15-11-9-10-12-16(15)14-18(17)22(26-25-21)24-20(8-2)28(5)6/h9-14,19-20H,7-8H2,1-6H3,(H,23,25)(H,24,26)
InChIKeyVFMRSPOKMALHJG-UHFFFAOYSA-N
MW380.54 g/mol
LogP4.20
Rot. Bonds8

About 1-N,4-N-bis[1-(dimethylamino)propyl]benzo[g]phthalazine-1,4-diamine

1-N,4-N-bis[1-(dimethylamino)propyl]benzo[g]phthalazine-1,4-diamine (PubChem CID 67580499) has the molecular formula C22H32N6 and a molecular weight of 380.54 g/mol. Its IUPAC name is 1-N,4-N-bis[1-(dimethylamino)propyl]benzo[g]phthalazine-1,4-diamine.

Molecular Properties

Compound Name1-N,4-N-bis[1-(dimethylamino)propyl]benzo[g]phthalazine-1,4-diamine
PubChem CID67580499
Molecular FormulaC22H32N6
Molecular Weight380.54 g/mol
Exact Mass380.27
IUPAC Name1-N,4-N-bis[1-(dimethylamino)propyl]benzo[g]phthalazine-1,4-diamine
SMILESCCC(Nc1nnc(NC(CC)N(C)C)c2cc3ccccc3cc12)N(C)C
InChIInChI=1S/C22H32N6/c1-7-19(27(3)4)23-21-17-13-15-11-9-10-12-16(15)14-18(17)22(26-25-21)24-20(8-2)28(5)6/h9-14,19-20H,7-8H2,1-6H3,(H,23,25)(H,24,26)
InChIKeyVFMRSPOKMALHJG-UHFFFAOYSA-N
XLogP4.20
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[1-(dimethylamino)propyl]benzo[g]phthalazine-1,4-diamine?
The IUPAC name of 1-N,4-N-bis[1-(dimethylamino)propyl]benzo[g]phthalazine-1,4-diamine (CID 67580499) is 1-N,4-N-bis[1-(dimethylamino)propyl]benzo[g]phthalazine-1,4-diamine.
What is the SMILES notation for 1-N,4-N-bis[1-(dimethylamino)propyl]benzo[g]phthalazine-1,4-diamine?
The canonical SMILES for 1-N,4-N-bis[1-(dimethylamino)propyl]benzo[g]phthalazine-1,4-diamine is CCC(Nc1nnc(NC(CC)N(C)C)c2cc3ccccc3cc12)N(C)C.
What is the InChIKey of 1-N,4-N-bis[1-(dimethylamino)propyl]benzo[g]phthalazine-1,4-diamine?
The InChIKey is VFMRSPOKMALHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6/c1-7-19(27(3)4)23-21-17-13-15-11-9-10-12-16(15)14-18(17)22(26-25-21)24-20(8-2)28(5)6/h9-14,19-20H,7-8H2,1-6H3,(H,23,25)(H,24,26).
What are the key properties of 1-N,4-N-bis[1-(dimethylamino)propyl]benzo[g]phthalazine-1,4-diamine?
1-N,4-N-bis[1-(dimethylamino)propyl]benzo[g]phthalazine-1,4-diamine has a molecular weight of 380.54 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[1-(dimethylamino)propyl]benzo[g]phthalazine-1,4-diamine is sourced from PubChem (CID 67580499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).