3-[4-[3-[1-(3-aminopropyl)pyridin-1-ium-4-yl]-2,4-bis(3,4-dimethoxyphenyl)cyclobutyl]pyridin-1-ium-1-yl]propan-1-amine

C36H46N4O4+2 — CID 46243695

IUPAC3-[4-[3-[1-(3-aminopropyl)pyridin-1-ium-4-yl]-2,4-bis(3,4-dimethoxyphenyl)cyclobutyl]pyridin-1-ium-1-yl]propan-1-amine
SMILESCOc1ccc(C2C(c3cc[n+](CCCN)cc3)C(c3ccc(OC)c(OC)c3)C2c2cc[n+](CCCN)cc2)cc1OC
InChIInChI=1S/C36H46N4O4/c1-41-29-9-7-27(23-31(29)43-3)35-33(25-11-19-39(20-12-25)17-5-15-37)36(28-8-10-30(42-2)32(24-28)44-4)34(35)26-13-21-40(22-14-26)18-6-16-38/h7-14,19-24,33-36H,5-6,15-18,37-38H2,1-4H3/q+2
InChIKeyZZLCRSNJMVZXKV-UHFFFAOYSA-N
MW598.79 g/mol
LogP4.44
Rot. Bonds14

About 3-[4-[3-[1-(3-aminopropyl)pyridin-1-ium-4-yl]-2,4-bis(3,4-dimethoxyphenyl)cyclobutyl]pyridin-1-ium-1-yl]propan-1-amine

3-[4-[3-[1-(3-aminopropyl)pyridin-1-ium-4-yl]-2,4-bis(3,4-dimethoxyphenyl)cyclobutyl]pyridin-1-ium-1-yl]propan-1-amine (PubChem CID 46243695) has the molecular formula C36H46N4O4+2 and a molecular weight of 598.79 g/mol. Its IUPAC name is 3-[4-[3-[1-(3-aminopropyl)pyridin-1-ium-4-yl]-2,4-bis(3,4-dimethoxyphenyl)cyclobutyl]pyridin-1-ium-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-[3-[1-(3-aminopropyl)pyridin-1-ium-4-yl]-2,4-bis(3,4-dimethoxyphenyl)cyclobutyl]pyridin-1-ium-1-yl]propan-1-amine
PubChem CID46243695
Molecular FormulaC36H46N4O4+2
Molecular Weight598.79 g/mol
Exact Mass598.35
IUPAC Name3-[4-[3-[1-(3-aminopropyl)pyridin-1-ium-4-yl]-2,4-bis(3,4-dimethoxyphenyl)cyclobutyl]pyridin-1-ium-1-yl]propan-1-amine
SMILESCOc1ccc(C2C(c3cc[n+](CCCN)cc3)C(c3ccc(OC)c(OC)c3)C2c2cc[n+](CCCN)cc2)cc1OC
InChIInChI=1S/C36H46N4O4/c1-41-29-9-7-27(23-31(29)43-3)35-33(25-11-19-39(20-12-25)17-5-15-37)36(28-8-10-30(42-2)32(24-28)44-4)34(35)26-13-21-40(22-14-26)18-6-16-38/h7-14,19-24,33-36H,5-6,15-18,37-38H2,1-4H3/q+2
InChIKeyZZLCRSNJMVZXKV-UHFFFAOYSA-N
XLogP4.44
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.79
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[1-(3-aminopropyl)pyridin-1-ium-4-yl]-2,4-bis(3,4-dimethoxyphenyl)cyclobutyl]pyridin-1-ium-1-yl]propan-1-amine?
The IUPAC name of 3-[4-[3-[1-(3-aminopropyl)pyridin-1-ium-4-yl]-2,4-bis(3,4-dimethoxyphenyl)cyclobutyl]pyridin-1-ium-1-yl]propan-1-amine (CID 46243695) is 3-[4-[3-[1-(3-aminopropyl)pyridin-1-ium-4-yl]-2,4-bis(3,4-dimethoxyphenyl)cyclobutyl]pyridin-1-ium-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-[3-[1-(3-aminopropyl)pyridin-1-ium-4-yl]-2,4-bis(3,4-dimethoxyphenyl)cyclobutyl]pyridin-1-ium-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-[3-[1-(3-aminopropyl)pyridin-1-ium-4-yl]-2,4-bis(3,4-dimethoxyphenyl)cyclobutyl]pyridin-1-ium-1-yl]propan-1-amine is COc1ccc(C2C(c3cc[n+](CCCN)cc3)C(c3ccc(OC)c(OC)c3)C2c2cc[n+](CCCN)cc2)cc1OC.
What is the InChIKey of 3-[4-[3-[1-(3-aminopropyl)pyridin-1-ium-4-yl]-2,4-bis(3,4-dimethoxyphenyl)cyclobutyl]pyridin-1-ium-1-yl]propan-1-amine?
The InChIKey is ZZLCRSNJMVZXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O4/c1-41-29-9-7-27(23-31(29)43-3)35-33(25-11-19-39(20-12-25)17-5-15-37)36(28-8-10-30(42-2)32(24-28)44-4)34(35)26-13-21-40(22-14-26)18-6-16-38/h7-14,19-24,33-36H,5-6,15-18,37-38H2,1-4H3/q+2.
What are the key properties of 3-[4-[3-[1-(3-aminopropyl)pyridin-1-ium-4-yl]-2,4-bis(3,4-dimethoxyphenyl)cyclobutyl]pyridin-1-ium-1-yl]propan-1-amine?
3-[4-[3-[1-(3-aminopropyl)pyridin-1-ium-4-yl]-2,4-bis(3,4-dimethoxyphenyl)cyclobutyl]pyridin-1-ium-1-yl]propan-1-amine has a molecular weight of 598.79 g/mol, XLogP of 4.44, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[1-(3-aminopropyl)pyridin-1-ium-4-yl]-2,4-bis(3,4-dimethoxyphenyl)cyclobutyl]pyridin-1-ium-1-yl]propan-1-amine is sourced from PubChem (CID 46243695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).