1-[2-[bis[2-(phenylcarbamoylamino)ethyl]amino]ethyl]-3-phenylurea;dihydrogen phosphate;tetrabutylazanium

C43H71N8O7P — CID 139204737

IUPAC1-[2-[bis[2-(phenylcarbamoylamino)ethyl]amino]ethyl]-3-phenylurea;dihydrogen phosphate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C(NCCN(CCNC(=O)Nc1ccccc1)CCNC(=O)Nc1ccccc1)Nc1ccccc1.O=P([O-])(O)O
InChIInChI=1S/C27H33N7O3.C16H36N.H3O4P/c35-25(31-22-10-4-1-5-11-22)28-16-19-34(20-17-29-26(36)32-23-12-6-2-7-13-23)21-18-30-27(37)33-24-14-8-3-9-15-24;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5(2,3)4/h1-15H,16-21H2,(H2,28,31,35)(H2,29,32,36)(H2,30,33,37);5-16H2,1-4H3;(H3,1,2,3,4)/q;+1;/p-1
InChIKeyLUTRNQFZDQKRME-UHFFFAOYSA-M
MW843.06 g/mol
LogP7.20
Rot. Bonds24

About 1-[2-[bis[2-(phenylcarbamoylamino)ethyl]amino]ethyl]-3-phenylurea;dihydrogen phosphate;tetrabutylazanium

1-[2-[bis[2-(phenylcarbamoylamino)ethyl]amino]ethyl]-3-phenylurea;dihydrogen phosphate;tetrabutylazanium (PubChem CID 139204737) has the molecular formula C43H71N8O7P and a molecular weight of 843.06 g/mol. Its IUPAC name is 1-[2-[bis[2-(phenylcarbamoylamino)ethyl]amino]ethyl]-3-phenylurea;dihydrogen phosphate;tetrabutylazanium.

Molecular Properties

Compound Name1-[2-[bis[2-(phenylcarbamoylamino)ethyl]amino]ethyl]-3-phenylurea;dihydrogen phosphate;tetrabutylazanium
PubChem CID139204737
Molecular FormulaC43H71N8O7P
Molecular Weight843.06 g/mol
Exact Mass842.52
IUPAC Name1-[2-[bis[2-(phenylcarbamoylamino)ethyl]amino]ethyl]-3-phenylurea;dihydrogen phosphate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C(NCCN(CCNC(=O)Nc1ccccc1)CCNC(=O)Nc1ccccc1)Nc1ccccc1.O=P([O-])(O)O
InChIInChI=1S/C27H33N7O3.C16H36N.H3O4P/c35-25(31-22-10-4-1-5-11-22)28-16-19-34(20-17-29-26(36)32-23-12-6-2-7-13-23)21-18-30-27(37)33-24-14-8-3-9-15-24;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5(2,3)4/h1-15H,16-21H2,(H2,28,31,35)(H2,29,32,36)(H2,30,33,37);5-16H2,1-4H3;(H3,1,2,3,4)/q;+1;/p-1
InChIKeyLUTRNQFZDQKRME-UHFFFAOYSA-M
XLogP7.20
TPSA207.22 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.06
LogP ≤ 57.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-dodecyl-3-phenylurea
CID 3697946
1-phenyl-3-[2-[4-phenylbutyl(propyl)amino]ethyl]urea;hydrobromide
CID 70412963
bis(1-[2-[bis[2-[(2,3,4,5,6-pentafluorophenyl)carbamoylamino]ethyl]amino]ethyl]-3-(2,3,4,5,6-pentafluorophenyl)urea);bis(tetrabutylazanium);carbonate
CID 139181355
1-[2-(dioctylamino)ethyl]-3-[3-[[3-[2-(dioctylamino)ethylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139955455
1-[2-[hexyl(octyl)amino]ethyl]-3-[3-[[3-[2-[hexyl(octyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954807
1-phenyl-3-(2,2,3,3-tetradeuteriononyl)urea
CID 10659432
2-carboxy-4-(phenylcarbamoylamino)phenolate;tetrabutylazanium
CID 139704007
N-[4-(tetradecylcarbamoylamino)phenyl]benzamide
CID 24820448
N-[4-[[4-[2-(dibutylamino)ethylcarbamoylamino]phenyl]methyl]phenyl]acetamide
CID 71078956
1-[2-[bis[2-(octylcarbamoylamino)ethyl]amino]ethyl]-3-octylurea
CID 10555741
1-[3-[heptyl(octyl)amino]propyl]-3-[4-[[4-[3-[heptyl(octyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954770
1-N,2-N-bis[2-[di(nonyl)amino]ethyl]benzene-1,2-dicarboxamide
CID 139956764

Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis[2-(phenylcarbamoylamino)ethyl]amino]ethyl]-3-phenylurea;dihydrogen phosphate;tetrabutylazanium?
The IUPAC name of 1-[2-[bis[2-(phenylcarbamoylamino)ethyl]amino]ethyl]-3-phenylurea;dihydrogen phosphate;tetrabutylazanium (CID 139204737) is 1-[2-[bis[2-(phenylcarbamoylamino)ethyl]amino]ethyl]-3-phenylurea;dihydrogen phosphate;tetrabutylazanium.
What is the SMILES notation for 1-[2-[bis[2-(phenylcarbamoylamino)ethyl]amino]ethyl]-3-phenylurea;dihydrogen phosphate;tetrabutylazanium?
The canonical SMILES for 1-[2-[bis[2-(phenylcarbamoylamino)ethyl]amino]ethyl]-3-phenylurea;dihydrogen phosphate;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.O=C(NCCN(CCNC(=O)Nc1ccccc1)CCNC(=O)Nc1ccccc1)Nc1ccccc1.O=P([O-])(O)O.
What is the InChIKey of 1-[2-[bis[2-(phenylcarbamoylamino)ethyl]amino]ethyl]-3-phenylurea;dihydrogen phosphate;tetrabutylazanium?
The InChIKey is LUTRNQFZDQKRME-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H33N7O3.C16H36N.H3O4P/c35-25(31-22-10-4-1-5-11-22)28-16-19-34(20-17-29-26(36)32-23-12-6-2-7-13-23)21-18-30-27(37)33-24-14-8-3-9-15-24;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5(2,3)4/h1-15H,16-21H2,(H2,28,31,35)(H2,29,32,36)(H2,30,33,37);5-16H2,1-4H3;(H3,1,2,3,4)/q;+1;/p-1.
What are the key properties of 1-[2-[bis[2-(phenylcarbamoylamino)ethyl]amino]ethyl]-3-phenylurea;dihydrogen phosphate;tetrabutylazanium?
1-[2-[bis[2-(phenylcarbamoylamino)ethyl]amino]ethyl]-3-phenylurea;dihydrogen phosphate;tetrabutylazanium has a molecular weight of 843.06 g/mol, XLogP of 7.20, 24 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis[2-(phenylcarbamoylamino)ethyl]amino]ethyl]-3-phenylurea;dihydrogen phosphate;tetrabutylazanium is sourced from PubChem (CID 139204737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).