1,3-bis[4-(dimethylamino)pyridin-1-ium-1-yl]propan-2-ol perchlorate

C17H26ClN4O5+ — CID 24892562

IUPAC1,3-bis[4-(dimethylamino)pyridin-1-ium-1-yl]propan-2-ol perchlorate
SMILESCN(C)c1cc[n+](CC(O)C[n+]2ccc(N(C)C)cc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C17H26N4O.ClHO4/c1-18(2)15-5-9-20(10-6-15)13-17(22)14-21-11-7-16(8-12-21)19(3)4;2-1(3,4)5/h5-12,17,22H,13-14H2,1-4H3;(H,2,3,4,5)/q+2;/p-1
InChIKeyADFZLDKQHYJTGI-UHFFFAOYSA-M
MW401.87 g/mol
LogP-4.30
Rot. Bonds6

About 1,3-bis[4-(dimethylamino)pyridin-1-ium-1-yl]propan-2-ol perchlorate

1,3-bis[4-(dimethylamino)pyridin-1-ium-1-yl]propan-2-ol perchlorate (PubChem CID 24892562) has the molecular formula C17H26ClN4O5+ and a molecular weight of 401.87 g/mol. Its IUPAC name is 1,3-bis[4-(dimethylamino)pyridin-1-ium-1-yl]propan-2-ol perchlorate.

Molecular Properties

Compound Name1,3-bis[4-(dimethylamino)pyridin-1-ium-1-yl]propan-2-ol perchlorate
PubChem CID24892562
Molecular FormulaC17H26ClN4O5+
Molecular Weight401.87 g/mol
Exact Mass401.16
IUPAC Name1,3-bis[4-(dimethylamino)pyridin-1-ium-1-yl]propan-2-ol perchlorate
SMILESCN(C)c1cc[n+](CC(O)C[n+]2ccc(N(C)C)cc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C17H26N4O.ClHO4/c1-18(2)15-5-9-20(10-6-15)13-17(22)14-21-11-7-16(8-12-21)19(3)4;2-1(3,4)5/h5-12,17,22H,13-14H2,1-4H3;(H,2,3,4,5)/q+2;/p-1
InChIKeyADFZLDKQHYJTGI-UHFFFAOYSA-M
XLogP-4.30
TPSA126.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 5-4.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1,3-bis[4-(dimethylamino)pyridin-1-ium-1-yl]propan-2-ol perchlorate?
The IUPAC name of 1,3-bis[4-(dimethylamino)pyridin-1-ium-1-yl]propan-2-ol perchlorate (CID 24892562) is 1,3-bis[4-(dimethylamino)pyridin-1-ium-1-yl]propan-2-ol perchlorate.
What is the SMILES notation for 1,3-bis[4-(dimethylamino)pyridin-1-ium-1-yl]propan-2-ol perchlorate?
The canonical SMILES for 1,3-bis[4-(dimethylamino)pyridin-1-ium-1-yl]propan-2-ol perchlorate is CN(C)c1cc[n+](CC(O)C[n+]2ccc(N(C)C)cc2)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1,3-bis[4-(dimethylamino)pyridin-1-ium-1-yl]propan-2-ol perchlorate?
The InChIKey is ADFZLDKQHYJTGI-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H26N4O.ClHO4/c1-18(2)15-5-9-20(10-6-15)13-17(22)14-21-11-7-16(8-12-21)19(3)4;2-1(3,4)5/h5-12,17,22H,13-14H2,1-4H3;(H,2,3,4,5)/q+2;/p-1.
What are the key properties of 1,3-bis[4-(dimethylamino)pyridin-1-ium-1-yl]propan-2-ol perchlorate?
1,3-bis[4-(dimethylamino)pyridin-1-ium-1-yl]propan-2-ol perchlorate has a molecular weight of 401.87 g/mol, XLogP of -4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-(dimethylamino)pyridin-1-ium-1-yl]propan-2-ol perchlorate is sourced from PubChem (CID 24892562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).