3-[1-[12-[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]propan-1-ol dichloride

C28H46Cl2N2O2 — CID 46227070

IUPAC3-[1-[12-[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]propan-1-ol dichloride
SMILESOCCCc1cc[n+](CCCCCCCCCCCC[n+]2ccc(CCCO)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C28H46N2O2.2ClH/c31-25-11-13-27-15-21-29(22-16-27)19-9-7-5-3-1-2-4-6-8-10-20-30-23-17-28(18-24-30)14-12-26-32;;/h15-18,21-24,31-32H,1-14,19-20,25-26H2;2*1H/q+2;;/p-2
InChIKeyCEBRFOVCTLGSOW-UHFFFAOYSA-L
MW513.59 g/mol
LogP-1.28
Rot. Bonds19

About 3-[1-[12-[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]propan-1-ol dichloride

3-[1-[12-[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]propan-1-ol dichloride (PubChem CID 46227070) has the molecular formula C28H46Cl2N2O2 and a molecular weight of 513.59 g/mol. Its IUPAC name is 3-[1-[12-[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]propan-1-ol dichloride.

Molecular Properties

Compound Name3-[1-[12-[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]propan-1-ol dichloride
PubChem CID46227070
Molecular FormulaC28H46Cl2N2O2
Molecular Weight513.59 g/mol
Exact Mass512.29
IUPAC Name3-[1-[12-[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]propan-1-ol dichloride
SMILESOCCCc1cc[n+](CCCCCCCCCCCC[n+]2ccc(CCCO)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C28H46N2O2.2ClH/c31-25-11-13-27-15-21-29(22-16-27)19-9-7-5-3-1-2-4-6-8-10-20-30-23-17-28(18-24-30)14-12-26-32;;/h15-18,21-24,31-32H,1-14,19-20,25-26H2;2*1H/q+2;;/p-2
InChIKeyCEBRFOVCTLGSOW-UHFFFAOYSA-L
XLogP-1.28
TPSA48.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 5-1.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[12-[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]propan-1-ol dichloride?
The IUPAC name of 3-[1-[12-[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]propan-1-ol dichloride (CID 46227070) is 3-[1-[12-[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]propan-1-ol dichloride.
What is the SMILES notation for 3-[1-[12-[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]propan-1-ol dichloride?
The canonical SMILES for 3-[1-[12-[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]propan-1-ol dichloride is OCCCc1cc[n+](CCCCCCCCCCCC[n+]2ccc(CCCO)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of 3-[1-[12-[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]propan-1-ol dichloride?
The InChIKey is CEBRFOVCTLGSOW-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H46N2O2.2ClH/c31-25-11-13-27-15-21-29(22-16-27)19-9-7-5-3-1-2-4-6-8-10-20-30-23-17-28(18-24-30)14-12-26-32;;/h15-18,21-24,31-32H,1-14,19-20,25-26H2;2*1H/q+2;;/p-2.
What are the key properties of 3-[1-[12-[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]propan-1-ol dichloride?
3-[1-[12-[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]propan-1-ol dichloride has a molecular weight of 513.59 g/mol, XLogP of -1.28, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[12-[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]propan-1-ol dichloride is sourced from PubChem (CID 46227070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).