2-[3-[2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propoxy]-4-methyl-1,3,2-oxazaphosphinane-5-carbonitrile

C35H46N4O2P+ — CID 76559004

IUPAC2-[3-[2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propoxy]-4-methyl-1,3,2-oxazaphosphinane-5-carbonitrile
SMILESCCCCN1C(=CC=CC2=[N+](CCCOP3NC(C)C(C#N)CO3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C35H46N4O2P/c1-7-8-21-38-30-17-11-9-15-28(30)34(3,4)32(38)19-13-20-33-35(5,6)29-16-10-12-18-31(29)39(33)22-14-23-40-42-37-26(2)27(24-36)25-41-42/h9-13,15-20,26-27,37H,7-8,14,21-23,25H2,1-6H3/q+1
InChIKeyVEPPDNMSUNKQSJ-UHFFFAOYSA-N
MW585.75 g/mol
LogP7.88
Rot. Bonds10

About 2-[3-[2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propoxy]-4-methyl-1,3,2-oxazaphosphinane-5-carbonitrile

2-[3-[2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propoxy]-4-methyl-1,3,2-oxazaphosphinane-5-carbonitrile (PubChem CID 76559004) has the molecular formula C35H46N4O2P+ and a molecular weight of 585.75 g/mol. Its IUPAC name is 2-[3-[2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propoxy]-4-methyl-1,3,2-oxazaphosphinane-5-carbonitrile.

Molecular Properties

Compound Name2-[3-[2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propoxy]-4-methyl-1,3,2-oxazaphosphinane-5-carbonitrile
PubChem CID76559004
Molecular FormulaC35H46N4O2P+
Molecular Weight585.75 g/mol
Exact Mass585.34
IUPAC Name2-[3-[2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propoxy]-4-methyl-1,3,2-oxazaphosphinane-5-carbonitrile
SMILESCCCCN1C(=CC=CC2=[N+](CCCOP3NC(C)C(C#N)CO3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C35H46N4O2P/c1-7-8-21-38-30-17-11-9-15-28(30)34(3,4)32(38)19-13-20-33-35(5,6)29-16-10-12-18-31(29)39(33)22-14-23-40-42-37-26(2)27(24-36)25-41-42/h9-13,15-20,26-27,37H,7-8,14,21-23,25H2,1-6H3/q+1
InChIKeyVEPPDNMSUNKQSJ-UHFFFAOYSA-N
XLogP7.88
TPSA60.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.75
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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-[3-[2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propoxy]-4-methyl-1,3,2-oxazaphosphinane-5-carbonitrile?
The IUPAC name of 2-[3-[2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propoxy]-4-methyl-1,3,2-oxazaphosphinane-5-carbonitrile (CID 76559004) is 2-[3-[2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propoxy]-4-methyl-1,3,2-oxazaphosphinane-5-carbonitrile.
What is the SMILES notation for 2-[3-[2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propoxy]-4-methyl-1,3,2-oxazaphosphinane-5-carbonitrile?
The canonical SMILES for 2-[3-[2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propoxy]-4-methyl-1,3,2-oxazaphosphinane-5-carbonitrile is CCCCN1C(=CC=CC2=[N+](CCCOP3NC(C)C(C#N)CO3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.
What is the InChIKey of 2-[3-[2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propoxy]-4-methyl-1,3,2-oxazaphosphinane-5-carbonitrile?
The InChIKey is VEPPDNMSUNKQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N4O2P/c1-7-8-21-38-30-17-11-9-15-28(30)34(3,4)32(38)19-13-20-33-35(5,6)29-16-10-12-18-31(29)39(33)22-14-23-40-42-37-26(2)27(24-36)25-41-42/h9-13,15-20,26-27,37H,7-8,14,21-23,25H2,1-6H3/q+1.
What are the key properties of 2-[3-[2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propoxy]-4-methyl-1,3,2-oxazaphosphinane-5-carbonitrile?
2-[3-[2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propoxy]-4-methyl-1,3,2-oxazaphosphinane-5-carbonitrile has a molecular weight of 585.75 g/mol, XLogP of 7.88, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propoxy]-4-methyl-1,3,2-oxazaphosphinane-5-carbonitrile is sourced from PubChem (CID 76559004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).