[3,10-bis[[butoxy(hydroxy)phosphoryl]oxy]-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-1-yl]oxy-butoxy-oxophosphanium

C40H60N2O12P3+ — CID 136607755

IUPAC[3,10-bis[[butoxy(hydroxy)phosphoryl]oxy]-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-1-yl]oxy-butoxy-oxophosphanium
SMILESCCCCO[P+](=O)Oc1cc(OP(=O)(O)OCCCC)cc2c1Nc1c(OP(=O)(O)OCCCC)cccc1C(=O)N2C/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C40H59N2O12P3/c1-8-11-25-49-55(44)52-37-29-33(53-56(45,46)50-26-12-9-2)28-35-39(37)41-38-34(21-16-22-36(38)54-57(47,48)51-27-13-10-3)40(43)42(35)24-23-32(7)20-15-19-31(6)18-14-17-30(4)5/h16-17,19,21-23,28-29H,8-15,18,20,24-27H2,1-7H3,(H2-,41,43,45,46,47,48)/p+1/b31-19+,32-23+
InChIKeyKCNPRMPWDMRZPC-AUTPOQNISA-O
MW853.84 g/mol
LogP12.25
Rot. Bonds26

About [3,10-bis[[butoxy(hydroxy)phosphoryl]oxy]-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-1-yl]oxy-butoxy-oxophosphanium

[3,10-bis[[butoxy(hydroxy)phosphoryl]oxy]-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-1-yl]oxy-butoxy-oxophosphanium (PubChem CID 136607755) has the molecular formula C40H60N2O12P3+ and a molecular weight of 853.84 g/mol. Its IUPAC name is [3,10-bis[[butoxy(hydroxy)phosphoryl]oxy]-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-1-yl]oxy-butoxy-oxophosphanium.

Molecular Properties

Compound Name[3,10-bis[[butoxy(hydroxy)phosphoryl]oxy]-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-1-yl]oxy-butoxy-oxophosphanium
PubChem CID136607755
Molecular FormulaC40H60N2O12P3+
Molecular Weight853.84 g/mol
Exact Mass853.34
IUPAC Name[3,10-bis[[butoxy(hydroxy)phosphoryl]oxy]-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-1-yl]oxy-butoxy-oxophosphanium
SMILESCCCCO[P+](=O)Oc1cc(OP(=O)(O)OCCCC)cc2c1Nc1c(OP(=O)(O)OCCCC)cccc1C(=O)N2C/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C40H59N2O12P3/c1-8-11-25-49-55(44)52-37-29-33(53-56(45,46)50-26-12-9-2)28-35-39(37)41-38-34(21-16-22-36(38)54-57(47,48)51-27-13-10-3)40(43)42(35)24-23-32(7)20-15-19-31(6)18-14-17-30(4)5/h16-17,19,21-23,28-29H,8-15,18,20,24-27H2,1-7H3,(H2-,41,43,45,46,47,48)/p+1/b31-19+,32-23+
InChIKeyKCNPRMPWDMRZPC-AUTPOQNISA-O
XLogP12.25
TPSA179.39 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.84
LogP ≤ 512.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [3,10-bis[[butoxy(hydroxy)phosphoryl]oxy]-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-1-yl]oxy-butoxy-oxophosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-hydroxy-6-oxo-1-phosphonooxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-10-yl] dihydrogen phosphate
CID 90769451
[1,3-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-10-yl] dihydrogen phosphate
CID 69213529
azane;[3,10-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-1-yl] dihydrogen phosphate
CID 173148292
1,10-dihydroxy-3-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one;1-hydroxy-3,10-dimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one;3-hydroxy-1,10-dimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one;10-hydroxy-1,3-dimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one;1,3,10-trimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one
CID 158239984
1-hydroxy-3,10-dimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one
CID 10345475
[11-ethyl-6-oxo-1,3-diphosphonooxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzo[b][1,4]benzodiazepin-10-yl] dihydrogen phosphate
CID 87736477
3-hydroxy-10-methoxy-1-methyl-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-6-one
CID 91123674
dibenzyl [1,10-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-3-yl] phosphate
CID 73204711
[1-(dimethylcarbamoyloxy)-3-hydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-10-yl] N,N-dimethylcarbamate
CID 59164334
1,10-dihydroxy-3-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one;3,10-dihydroxy-1-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one
CID 159217810
methane;1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one
CID 161286673
[1,10-dihydroxy-6-oxo-5-[(2E,7E)-3,8,12-trimethyltrideca-2,7,11-trienyl]-11H-benzo[b][1,4]benzodiazepin-3-yl] acetate
CID 143873527

Frequently Asked Questions

What is the IUPAC name of [3,10-bis[[butoxy(hydroxy)phosphoryl]oxy]-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-1-yl]oxy-butoxy-oxophosphanium?
The IUPAC name of [3,10-bis[[butoxy(hydroxy)phosphoryl]oxy]-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-1-yl]oxy-butoxy-oxophosphanium (CID 136607755) is [3,10-bis[[butoxy(hydroxy)phosphoryl]oxy]-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-1-yl]oxy-butoxy-oxophosphanium.
What is the SMILES notation for [3,10-bis[[butoxy(hydroxy)phosphoryl]oxy]-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-1-yl]oxy-butoxy-oxophosphanium?
The canonical SMILES for [3,10-bis[[butoxy(hydroxy)phosphoryl]oxy]-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-1-yl]oxy-butoxy-oxophosphanium is CCCCO[P+](=O)Oc1cc(OP(=O)(O)OCCCC)cc2c1Nc1c(OP(=O)(O)OCCCC)cccc1C(=O)N2C/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of [3,10-bis[[butoxy(hydroxy)phosphoryl]oxy]-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-1-yl]oxy-butoxy-oxophosphanium?
The InChIKey is KCNPRMPWDMRZPC-AUTPOQNISA-O. The full InChI is InChI=1S/C40H59N2O12P3/c1-8-11-25-49-55(44)52-37-29-33(53-56(45,46)50-26-12-9-2)28-35-39(37)41-38-34(21-16-22-36(38)54-57(47,48)51-27-13-10-3)40(43)42(35)24-23-32(7)20-15-19-31(6)18-14-17-30(4)5/h16-17,19,21-23,28-29H,8-15,18,20,24-27H2,1-7H3,(H2-,41,43,45,46,47,48)/p+1/b31-19+,32-23+.
What are the key properties of [3,10-bis[[butoxy(hydroxy)phosphoryl]oxy]-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-1-yl]oxy-butoxy-oxophosphanium?
[3,10-bis[[butoxy(hydroxy)phosphoryl]oxy]-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-1-yl]oxy-butoxy-oxophosphanium has a molecular weight of 853.84 g/mol, XLogP of 12.25, 26 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3,10-bis[[butoxy(hydroxy)phosphoryl]oxy]-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-1-yl]oxy-butoxy-oxophosphanium is sourced from PubChem (CID 136607755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).