trimethyl-[3-[[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl]azanium

C32H46N5O+3 — CID 90832422

IUPACtrimethyl-[3-[[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl]azanium
SMILESCN1C(=Cc2cc[n+](-c3ccccc3)c(N(CCC[N+](C)(C)C)CCC[N+](C)(C)C)c2)Oc2ccccc21
InChIInChI=1S/C32H46N5O/c1-33-29-17-11-12-18-30(29)38-32(33)26-27-19-22-35(28-15-9-8-10-16-28)31(25-27)34(20-13-23-36(2,3)4)21-14-24-37(5,6)7/h8-12,15-19,22,25-26H,13-14,20-21,23-24H2,1-7H3/q+3
InChIKeyVTCOHNIHNYYLDH-UHFFFAOYSA-N
MW516.75 g/mol
LogP4.79
Rot. Bonds11

About trimethyl-[3-[[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl]azanium

trimethyl-[3-[[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl]azanium (PubChem CID 90832422) has the molecular formula C32H46N5O+3 and a molecular weight of 516.75 g/mol. Its IUPAC name is trimethyl-[3-[[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl]azanium.

Molecular Properties

Compound Nametrimethyl-[3-[[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl]azanium
PubChem CID90832422
Molecular FormulaC32H46N5O+3
Molecular Weight516.75 g/mol
Exact Mass516.37
IUPAC Nametrimethyl-[3-[[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl]azanium
SMILESCN1C(=Cc2cc[n+](-c3ccccc3)c(N(CCC[N+](C)(C)C)CCC[N+](C)(C)C)c2)Oc2ccccc21
InChIInChI=1S/C32H46N5O/c1-33-29-17-11-12-18-30(29)38-32(33)26-27-19-22-35(28-15-9-8-10-16-28)31(25-27)34(20-13-23-36(2,3)4)21-14-24-37(5,6)7/h8-12,15-19,22,25-26H,13-14,20-21,23-24H2,1-7H3/q+3
InChIKeyVTCOHNIHNYYLDH-UHFFFAOYSA-N
XLogP4.79
TPSA19.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.75
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-[[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl]azanium?
The IUPAC name of trimethyl-[3-[[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl]azanium (CID 90832422) is trimethyl-[3-[[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl]azanium.
What is the SMILES notation for trimethyl-[3-[[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl]azanium?
The canonical SMILES for trimethyl-[3-[[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl]azanium is CN1C(=Cc2cc[n+](-c3ccccc3)c(N(CCC[N+](C)(C)C)CCC[N+](C)(C)C)c2)Oc2ccccc21.
What is the InChIKey of trimethyl-[3-[[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl]azanium?
The InChIKey is VTCOHNIHNYYLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N5O/c1-33-29-17-11-12-18-30(29)38-32(33)26-27-19-22-35(28-15-9-8-10-16-28)31(25-27)34(20-13-23-36(2,3)4)21-14-24-37(5,6)7/h8-12,15-19,22,25-26H,13-14,20-21,23-24H2,1-7H3/q+3.
What are the key properties of trimethyl-[3-[[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl]azanium?
trimethyl-[3-[[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl]azanium has a molecular weight of 516.75 g/mol, XLogP of 4.79, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl]azanium is sourced from PubChem (CID 90832422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).