3-[dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium

C45H58N6O2+4 — CID 53446814

IUPAC3-[dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium
SMILESCN1C(=CC=Cc2cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]3ccc(C=CC=C4Oc5ccccc5N4C)cc3)cc2)Oc2ccccc21
InChIInChI=1S/C45H58N6O2/c1-46-40-18-7-9-20-42(40)52-44(46)22-11-16-38-24-30-48(31-25-38)28-13-34-50(3,4)36-15-37-51(5,6)35-14-29-49-32-26-39(27-33-49)17-12-23-45-47(2)41-19-8-10-21-43(41)53-45/h7-12,16-27,30-33H,13-15,28-29,34-37H2,1-6H3/q+4
InChIKeySLTZZOSPGYEHBN-UHFFFAOYSA-N
MW715.00 g/mol
LogP7.05
Rot. Bonds16

About 3-[dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium

3-[dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium (PubChem CID 53446814) has the molecular formula C45H58N6O2+4 and a molecular weight of 715.00 g/mol. Its IUPAC name is 3-[dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium.

Molecular Properties

Compound Name3-[dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium
PubChem CID53446814
Molecular FormulaC45H58N6O2+4
Molecular Weight715.00 g/mol
Exact Mass714.46
IUPAC Name3-[dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium
SMILESCN1C(=CC=Cc2cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]3ccc(C=CC=C4Oc5ccccc5N4C)cc3)cc2)Oc2ccccc21
InChIInChI=1S/C45H58N6O2/c1-46-40-18-7-9-20-42(40)52-44(46)22-11-16-38-24-30-48(31-25-38)28-13-34-50(3,4)36-15-37-51(5,6)35-14-29-49-32-26-39(27-33-49)17-12-23-45-47(2)41-19-8-10-21-43(41)53-45/h7-12,16-27,30-33H,13-15,28-29,34-37H2,1-6H3/q+4
InChIKeySLTZZOSPGYEHBN-UHFFFAOYSA-N
XLogP7.05
TPSA32.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.00
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium?
The IUPAC name of 3-[dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium (CID 53446814) is 3-[dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium.
What is the SMILES notation for 3-[dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium?
The canonical SMILES for 3-[dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium is CN1C(=CC=Cc2cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]3ccc(C=CC=C4Oc5ccccc5N4C)cc3)cc2)Oc2ccccc21.
What is the InChIKey of 3-[dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium?
The InChIKey is SLTZZOSPGYEHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58N6O2/c1-46-40-18-7-9-20-42(40)52-44(46)22-11-16-38-24-30-48(31-25-38)28-13-34-50(3,4)36-15-37-51(5,6)35-14-29-49-32-26-39(27-33-49)17-12-23-45-47(2)41-19-8-10-21-43(41)53-45/h7-12,16-27,30-33H,13-15,28-29,34-37H2,1-6H3/q+4.
What are the key properties of 3-[dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium?
3-[dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium has a molecular weight of 715.00 g/mol, XLogP of 7.05, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium is sourced from PubChem (CID 53446814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).