9-[3-(3,5-dimethylpiperazin-1-yl)propyl]carbazole;sulfuric acid;hydrate

C21H31N3O5S — CID 70081812

IUPAC9-[3-(3,5-dimethylpiperazin-1-yl)propyl]carbazole;sulfuric acid;hydrate
SMILESCC1CN(CCCn2c3ccccc3c3ccccc32)CC(C)N1.O.O=S(=O)(O)O
InChIInChI=1S/C21H27N3.H2O4S.H2O/c1-16-14-23(15-17(2)22-16)12-7-13-24-20-10-5-3-8-18(20)19-9-4-6-11-21(19)24;1-5(2,3)4;/h3-6,8-11,16-17,22H,7,12-15H2,1-2H3;(H2,1,2,3,4);1H2
InChIKeyLIZRHFJVZGHGKP-UHFFFAOYSA-N
MW437.56 g/mol
LogP2.39
Rot. Bonds4

About 9-[3-(3,5-dimethylpiperazin-1-yl)propyl]carbazole;sulfuric acid;hydrate

9-[3-(3,5-dimethylpiperazin-1-yl)propyl]carbazole;sulfuric acid;hydrate (PubChem CID 70081812) has the molecular formula C21H31N3O5S and a molecular weight of 437.56 g/mol. Its IUPAC name is 9-[3-(3,5-dimethylpiperazin-1-yl)propyl]carbazole;sulfuric acid;hydrate.

Molecular Properties

Compound Name9-[3-(3,5-dimethylpiperazin-1-yl)propyl]carbazole;sulfuric acid;hydrate
PubChem CID70081812
Molecular FormulaC21H31N3O5S
Molecular Weight437.56 g/mol
Exact Mass437.20
IUPAC Name9-[3-(3,5-dimethylpiperazin-1-yl)propyl]carbazole;sulfuric acid;hydrate
SMILESCC1CN(CCCn2c3ccccc3c3ccccc32)CC(C)N1.O.O=S(=O)(O)O
InChIInChI=1S/C21H27N3.H2O4S.H2O/c1-16-14-23(15-17(2)22-16)12-7-13-24-20-10-5-3-8-18(20)19-9-4-6-11-21(19)24;1-5(2,3)4;/h3-6,8-11,16-17,22H,7,12-15H2,1-2H3;(H2,1,2,3,4);1H2
InChIKeyLIZRHFJVZGHGKP-UHFFFAOYSA-N
XLogP2.39
TPSA126.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[3-(3,5-dimethylpiperazin-1-yl)propyl]carbazole;sulfuric acid;hydrate?
The IUPAC name of 9-[3-(3,5-dimethylpiperazin-1-yl)propyl]carbazole;sulfuric acid;hydrate (CID 70081812) is 9-[3-(3,5-dimethylpiperazin-1-yl)propyl]carbazole;sulfuric acid;hydrate.
What is the SMILES notation for 9-[3-(3,5-dimethylpiperazin-1-yl)propyl]carbazole;sulfuric acid;hydrate?
The canonical SMILES for 9-[3-(3,5-dimethylpiperazin-1-yl)propyl]carbazole;sulfuric acid;hydrate is CC1CN(CCCn2c3ccccc3c3ccccc32)CC(C)N1.O.O=S(=O)(O)O.
What is the InChIKey of 9-[3-(3,5-dimethylpiperazin-1-yl)propyl]carbazole;sulfuric acid;hydrate?
The InChIKey is LIZRHFJVZGHGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3.H2O4S.H2O/c1-16-14-23(15-17(2)22-16)12-7-13-24-20-10-5-3-8-18(20)19-9-4-6-11-21(19)24;1-5(2,3)4;/h3-6,8-11,16-17,22H,7,12-15H2,1-2H3;(H2,1,2,3,4);1H2.
What are the key properties of 9-[3-(3,5-dimethylpiperazin-1-yl)propyl]carbazole;sulfuric acid;hydrate?
9-[3-(3,5-dimethylpiperazin-1-yl)propyl]carbazole;sulfuric acid;hydrate has a molecular weight of 437.56 g/mol, XLogP of 2.39, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(3,5-dimethylpiperazin-1-yl)propyl]carbazole;sulfuric acid;hydrate is sourced from PubChem (CID 70081812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).