[16-[bis(dimethylamino)-methylphosphaniumyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-bis(dimethylamino)-methylphosphanium

C22H54N6O4P2+2 — CID 3071874

IUPAC[16-[bis(dimethylamino)-methylphosphaniumyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-bis(dimethylamino)-methylphosphanium
SMILESCN(C)[P+](C)(N(C)C)N1CCOCCOCCN([P+](C)(N(C)C)N(C)C)CCOCCOCC1
InChIInChI=1S/C22H54N6O4P2/c1-23(2)33(9,24(3)4)27-11-15-29-19-21-31-17-13-28(34(10,25(5)6)26(7)8)14-18-32-22-20-30-16-12-27/h11-22H2,1-10H3/q+2
InChIKeyLLORGDGYZXHVQY-UHFFFAOYSA-N
MW528.66 g/mol
LogP1.70
Rot. Bonds6

About [16-[bis(dimethylamino)-methylphosphaniumyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-bis(dimethylamino)-methylphosphanium

[16-[bis(dimethylamino)-methylphosphaniumyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-bis(dimethylamino)-methylphosphanium (PubChem CID 3071874) has the molecular formula C22H54N6O4P2+2 and a molecular weight of 528.66 g/mol. Its IUPAC name is [16-[bis(dimethylamino)-methylphosphaniumyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-bis(dimethylamino)-methylphosphanium.

Molecular Properties

Compound Name[16-[bis(dimethylamino)-methylphosphaniumyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-bis(dimethylamino)-methylphosphanium
PubChem CID3071874
Molecular FormulaC22H54N6O4P2+2
Molecular Weight528.66 g/mol
Exact Mass528.37
IUPAC Name[16-[bis(dimethylamino)-methylphosphaniumyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-bis(dimethylamino)-methylphosphanium
SMILESCN(C)[P+](C)(N(C)C)N1CCOCCOCCN([P+](C)(N(C)C)N(C)C)CCOCCOCC1
InChIInChI=1S/C22H54N6O4P2/c1-23(2)33(9,24(3)4)27-11-15-29-19-21-31-17-13-28(34(10,25(5)6)26(7)8)14-18-32-22-20-30-16-12-27/h11-22H2,1-10H3/q+2
InChIKeyLLORGDGYZXHVQY-UHFFFAOYSA-N
XLogP1.70
TPSA56.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.66
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

diamino(dimorpholin-4-yl)phosphanium
CID 23415033
N-methyl-N-[(3S)-2-methyl-4-oxopentan-3-yl]morpholine-4-carboxamide
CID 178173065
N-[[16-[bis(dimethylamino)phosphanyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-(dimethylamino)phosphanyl]-N-methylmethanamine
CID 15103997
19-methyl-1,4,7,10,13,16-hexaoxa-19-azacyclohenicosane
CID 6612303
1-fluoro-N,N-dimethyl-1-morpholin-4-ylmethanamine
CID 25158604
1-[1-hydroxyethyl(morpholin-4-yl)amino]ethanol
CID 57069485
N-propan-2-yl-N-pyrrolidin-1-ylmorpholin-4-amine
CID 154350722
fluoromethane;4-propan-2-ylmorpholine
CID 177187231
[di(propan-2-yl)amino]-dimorpholin-4-ylsulfanium
CID 14902875
CID 57158222
CID 57158222
silver 1-morpholin-4-ylethanethiol
CID 19374206
2-[16-(1-carboxyethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propanoic acid
CID 15241477

Frequently Asked Questions

What is the IUPAC name of [16-[bis(dimethylamino)-methylphosphaniumyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-bis(dimethylamino)-methylphosphanium?
The IUPAC name of [16-[bis(dimethylamino)-methylphosphaniumyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-bis(dimethylamino)-methylphosphanium (CID 3071874) is [16-[bis(dimethylamino)-methylphosphaniumyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-bis(dimethylamino)-methylphosphanium.
What is the SMILES notation for [16-[bis(dimethylamino)-methylphosphaniumyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-bis(dimethylamino)-methylphosphanium?
The canonical SMILES for [16-[bis(dimethylamino)-methylphosphaniumyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-bis(dimethylamino)-methylphosphanium is CN(C)[P+](C)(N(C)C)N1CCOCCOCCN([P+](C)(N(C)C)N(C)C)CCOCCOCC1.
What is the InChIKey of [16-[bis(dimethylamino)-methylphosphaniumyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-bis(dimethylamino)-methylphosphanium?
The InChIKey is LLORGDGYZXHVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H54N6O4P2/c1-23(2)33(9,24(3)4)27-11-15-29-19-21-31-17-13-28(34(10,25(5)6)26(7)8)14-18-32-22-20-30-16-12-27/h11-22H2,1-10H3/q+2.
What are the key properties of [16-[bis(dimethylamino)-methylphosphaniumyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-bis(dimethylamino)-methylphosphanium?
[16-[bis(dimethylamino)-methylphosphaniumyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-bis(dimethylamino)-methylphosphanium has a molecular weight of 528.66 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [16-[bis(dimethylamino)-methylphosphaniumyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-bis(dimethylamino)-methylphosphanium is sourced from PubChem (CID 3071874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).