1,10-dimethyl-1-propyl-2,3,4,7,8,9-hexahydro-1,10-phenanthrolin-1-ium-4,7-diamine

C17H29N4+ — CID 123528129

IUPAC1,10-dimethyl-1-propyl-2,3,4,7,8,9-hexahydro-1,10-phenanthrolin-1-ium-4,7-diamine
SMILESCCC[N+]1(C)CCC(N)c2ccc3c(c21)N(C)CCC3N
InChIInChI=1S/C17H29N4/c1-4-10-21(3)11-8-15(19)13-6-5-12-14(18)7-9-20(2)16(12)17(13)21/h5-6,14-15H,4,7-11,18-19H2,1-3H3/q+1
InChIKeyYYQLZXWXURLHSN-UHFFFAOYSA-N
MW289.45 g/mol
LogP2.28
Rot. Bonds2

About 1,10-dimethyl-1-propyl-2,3,4,7,8,9-hexahydro-1,10-phenanthrolin-1-ium-4,7-diamine

1,10-dimethyl-1-propyl-2,3,4,7,8,9-hexahydro-1,10-phenanthrolin-1-ium-4,7-diamine (PubChem CID 123528129) has the molecular formula C17H29N4+ and a molecular weight of 289.45 g/mol. Its IUPAC name is 1,10-dimethyl-1-propyl-2,3,4,7,8,9-hexahydro-1,10-phenanthrolin-1-ium-4,7-diamine.

Molecular Properties

Compound Name1,10-dimethyl-1-propyl-2,3,4,7,8,9-hexahydro-1,10-phenanthrolin-1-ium-4,7-diamine
PubChem CID123528129
Molecular FormulaC17H29N4+
Molecular Weight289.45 g/mol
Exact Mass289.24
IUPAC Name1,10-dimethyl-1-propyl-2,3,4,7,8,9-hexahydro-1,10-phenanthrolin-1-ium-4,7-diamine
SMILESCCC[N+]1(C)CCC(N)c2ccc3c(c21)N(C)CCC3N
InChIInChI=1S/C17H29N4/c1-4-10-21(3)11-8-15(19)13-6-5-12-14(18)7-9-20(2)16(12)17(13)21/h5-6,14-15H,4,7-11,18-19H2,1-3H3/q+1
InChIKeyYYQLZXWXURLHSN-UHFFFAOYSA-N
XLogP2.28
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,10-dimethyl-1-propyl-2,3,4,7,8,9-hexahydro-1,10-phenanthrolin-1-ium-4,7-diamine?
The IUPAC name of 1,10-dimethyl-1-propyl-2,3,4,7,8,9-hexahydro-1,10-phenanthrolin-1-ium-4,7-diamine (CID 123528129) is 1,10-dimethyl-1-propyl-2,3,4,7,8,9-hexahydro-1,10-phenanthrolin-1-ium-4,7-diamine.
What is the SMILES notation for 1,10-dimethyl-1-propyl-2,3,4,7,8,9-hexahydro-1,10-phenanthrolin-1-ium-4,7-diamine?
The canonical SMILES for 1,10-dimethyl-1-propyl-2,3,4,7,8,9-hexahydro-1,10-phenanthrolin-1-ium-4,7-diamine is CCC[N+]1(C)CCC(N)c2ccc3c(c21)N(C)CCC3N.
What is the InChIKey of 1,10-dimethyl-1-propyl-2,3,4,7,8,9-hexahydro-1,10-phenanthrolin-1-ium-4,7-diamine?
The InChIKey is YYQLZXWXURLHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N4/c1-4-10-21(3)11-8-15(19)13-6-5-12-14(18)7-9-20(2)16(12)17(13)21/h5-6,14-15H,4,7-11,18-19H2,1-3H3/q+1.
What are the key properties of 1,10-dimethyl-1-propyl-2,3,4,7,8,9-hexahydro-1,10-phenanthrolin-1-ium-4,7-diamine?
1,10-dimethyl-1-propyl-2,3,4,7,8,9-hexahydro-1,10-phenanthrolin-1-ium-4,7-diamine has a molecular weight of 289.45 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-dimethyl-1-propyl-2,3,4,7,8,9-hexahydro-1,10-phenanthrolin-1-ium-4,7-diamine is sourced from PubChem (CID 123528129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).