2-azaniumyl-6-[2-(4-azaniumyl-4-carboxylatobutyl)-3,5-bis(3-azaniumyl-3-carboxylatopropyl)pyridin-1-ium-1-yl]hexanoate

C24H40N5O8+ — CID 131841551

IUPAC2-azaniumyl-6-[2-(4-azaniumyl-4-carboxylatobutyl)-3,5-bis(3-azaniumyl-3-carboxylatopropyl)pyridin-1-ium-1-yl]hexanoate
SMILES[NH3+]C(CCCC[n+]1cc(CCC([NH3+])C(=O)[O-])cc(CCC([NH3+])C(=O)[O-])c1CCCC([NH3+])C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C24H39N5O8/c25-16(21(30)31)4-1-2-11-29-13-14(7-9-18(27)23(34)35)12-15(8-10-19(28)24(36)37)20(29)6-3-5-17(26)22(32)33/h12-13,16-19H,1-11,25-28H2,(H3-,30,31,32,33,34,35,36,37)/p+1
InChIKeyRGXCTRIQQODGIZ-UHFFFAOYSA-O
MW526.61 g/mol
LogP-9.23
Rot. Bonds19

About 2-azaniumyl-6-[2-(4-azaniumyl-4-carboxylatobutyl)-3,5-bis(3-azaniumyl-3-carboxylatopropyl)pyridin-1-ium-1-yl]hexanoate

2-azaniumyl-6-[2-(4-azaniumyl-4-carboxylatobutyl)-3,5-bis(3-azaniumyl-3-carboxylatopropyl)pyridin-1-ium-1-yl]hexanoate (PubChem CID 131841551) has the molecular formula C24H40N5O8+ and a molecular weight of 526.61 g/mol. Its IUPAC name is 2-azaniumyl-6-[2-(4-azaniumyl-4-carboxylatobutyl)-3,5-bis(3-azaniumyl-3-carboxylatopropyl)pyridin-1-ium-1-yl]hexanoate.

Molecular Properties

Compound Name2-azaniumyl-6-[2-(4-azaniumyl-4-carboxylatobutyl)-3,5-bis(3-azaniumyl-3-carboxylatopropyl)pyridin-1-ium-1-yl]hexanoate
PubChem CID131841551
Molecular FormulaC24H40N5O8+
Molecular Weight526.61 g/mol
Exact Mass526.29
IUPAC Name2-azaniumyl-6-[2-(4-azaniumyl-4-carboxylatobutyl)-3,5-bis(3-azaniumyl-3-carboxylatopropyl)pyridin-1-ium-1-yl]hexanoate
SMILES[NH3+]C(CCCC[n+]1cc(CCC([NH3+])C(=O)[O-])cc(CCC([NH3+])C(=O)[O-])c1CCCC([NH3+])C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C24H39N5O8/c25-16(21(30)31)4-1-2-11-29-13-14(7-9-18(27)23(34)35)12-15(8-10-19(28)24(36)37)20(29)6-3-5-17(26)22(32)33/h12-13,16-19H,1-11,25-28H2,(H3-,30,31,32,33,34,35,36,37)/p+1
InChIKeyRGXCTRIQQODGIZ-UHFFFAOYSA-O
XLogP-9.23
TPSA274.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.61
LogP ≤ 5-9.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 2-azaniumyl-6-[2-(4-azaniumyl-4-carboxylatobutyl)-3,5-bis(3-azaniumyl-3-carboxylatopropyl)pyridin-1-ium-1-yl]hexanoate?
The IUPAC name of 2-azaniumyl-6-[2-(4-azaniumyl-4-carboxylatobutyl)-3,5-bis(3-azaniumyl-3-carboxylatopropyl)pyridin-1-ium-1-yl]hexanoate (CID 131841551) is 2-azaniumyl-6-[2-(4-azaniumyl-4-carboxylatobutyl)-3,5-bis(3-azaniumyl-3-carboxylatopropyl)pyridin-1-ium-1-yl]hexanoate.
What is the SMILES notation for 2-azaniumyl-6-[2-(4-azaniumyl-4-carboxylatobutyl)-3,5-bis(3-azaniumyl-3-carboxylatopropyl)pyridin-1-ium-1-yl]hexanoate?
The canonical SMILES for 2-azaniumyl-6-[2-(4-azaniumyl-4-carboxylatobutyl)-3,5-bis(3-azaniumyl-3-carboxylatopropyl)pyridin-1-ium-1-yl]hexanoate is [NH3+]C(CCCC[n+]1cc(CCC([NH3+])C(=O)[O-])cc(CCC([NH3+])C(=O)[O-])c1CCCC([NH3+])C(=O)[O-])C(=O)[O-].
What is the InChIKey of 2-azaniumyl-6-[2-(4-azaniumyl-4-carboxylatobutyl)-3,5-bis(3-azaniumyl-3-carboxylatopropyl)pyridin-1-ium-1-yl]hexanoate?
The InChIKey is RGXCTRIQQODGIZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H39N5O8/c25-16(21(30)31)4-1-2-11-29-13-14(7-9-18(27)23(34)35)12-15(8-10-19(28)24(36)37)20(29)6-3-5-17(26)22(32)33/h12-13,16-19H,1-11,25-28H2,(H3-,30,31,32,33,34,35,36,37)/p+1.
What are the key properties of 2-azaniumyl-6-[2-(4-azaniumyl-4-carboxylatobutyl)-3,5-bis(3-azaniumyl-3-carboxylatopropyl)pyridin-1-ium-1-yl]hexanoate?
2-azaniumyl-6-[2-(4-azaniumyl-4-carboxylatobutyl)-3,5-bis(3-azaniumyl-3-carboxylatopropyl)pyridin-1-ium-1-yl]hexanoate has a molecular weight of 526.61 g/mol, XLogP of -9.23, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumyl-6-[2-(4-azaniumyl-4-carboxylatobutyl)-3,5-bis(3-azaniumyl-3-carboxylatopropyl)pyridin-1-ium-1-yl]hexanoate is sourced from PubChem (CID 131841551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).