CID 153492136

C30H46N5O9P2 — CID 153492136

IUPAC—
SMILES[C-]#[N+]CCOP(=O)(OCC[N+]#[C-])OC1CCC2(CC1)CC(C(C)C)CC1(CCC(OP(=O)(OCCC#N)OCCC#N)CC1)N2[O]
InChIInChI=1S/C30H46N5O9P2/c1-25(2)26-23-29(11-7-27(8-12-29)43-45(37,39-19-5-15-31)40-20-6-16-32)35(36)30(24-26)13-9-28(10-14-30)44-46(38,41-21-17-33-3)42-22-18-34-4/h25-28H,5-14,17-24H2,1-2H3
InChIKeyUIINHLJCRKVWMP-UHFFFAOYSA-N
MW682.67 g/mol
LogP7.04
Rot. Bonds17

About CID 153492136

CID 153492136 (PubChem CID 153492136) has the molecular formula C30H46N5O9P2 and a molecular weight of 682.67 g/mol.

Molecular Properties

Compound NameCID 153492136
PubChem CID153492136
Molecular FormulaC30H46N5O9P2
Molecular Weight682.67 g/mol
Exact Mass682.28
IUPAC Name—
SMILES[C-]#[N+]CCOP(=O)(OCC[N+]#[C-])OC1CCC2(CC1)CC(C(C)C)CC1(CCC(OP(=O)(OCCC#N)OCCC#N)CC1)N2[O]
InChIInChI=1S/C30H46N5O9P2/c1-25(2)26-23-29(11-7-27(8-12-29)43-45(37,39-19-5-15-31)40-20-6-16-32)35(36)30(24-26)13-9-28(10-14-30)44-46(38,41-21-17-33-3)42-22-18-34-4/h25-28H,5-14,17-24H2,1-2H3
InChIKeyUIINHLJCRKVWMP-UHFFFAOYSA-N
XLogP7.04
TPSA168.96 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.67
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze CID 153492136 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

[15-Amino-11-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-7-azadispiro[5.1.58.36]hexadecan-3-yl] bis(2-cyanoethyl) phosphate
CID 137397206
[11-[Bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-3-yl] bis(2-cyanoethyl) phosphate
CID 137397207
(7-Hydroxy-15-methyl-11-phosphonooxy-7-azadispiro[5.1.58.36]hexadecan-3-yl) dihydrogen phosphate
CID 137397579
(7-Hydroxy-11-phosphonooxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-3-yl) dihydrogen phosphate
CID 137397588
[11-[Bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-15-methyl-7-azadispiro[5.1.58.36]hexadecan-3-yl] bis(2-cyanoethyl) phosphate
CID 137401394
Bis(2-cyanoethyl) [7-hydroxy-3-[methoxy(propoxy)phosphoryl]oxy-15-methyl-7-azadispiro[5.1.58.36]hexadecan-11-yl] phosphate
CID 146281479
[3-[2-Cyanoethoxy(2-cyanoethoxymethyl)phosphoryl]oxy-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-11-yl] bis(2-cyanoethyl) phosphate
CID 146600159
[[7-Hydroxy-3-[methoxy(methyl)phosphoryl]oxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-11-yl]oxy-methoxyphosphoryl]methanol
CID 159844530
[3-[Bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-11-yl] bis(2-isocyanoethyl) phosphate
CID 159844531
[7-Hydroxy-3-[hydroxymethyl(methoxy)phosphoryl]oxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-11-yl] dimethyl phosphate
CID 160060822
2-Cyanoethyl [7-hydroxy-3-[2-isocyanoethoxy(2-isocyanoethoxymethyl)phosphoryl]oxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-11-yl] propyl phosphate
CID 160060823
[11-[Bis(2-isocyanoethoxy)phosphoryloxy]-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-3-yl] 2-cyanoethyl propyl phosphate
CID 167535227

Frequently Asked Questions

What is the IUPAC name of CID 153492136?
The IUPAC name of CID 153492136 (CID 153492136) is not available.
What is the SMILES notation for CID 153492136?
The canonical SMILES for CID 153492136 is [C-]#[N+]CCOP(=O)(OCC[N+]#[C-])OC1CCC2(CC1)CC(C(C)C)CC1(CCC(OP(=O)(OCCC#N)OCCC#N)CC1)N2[O].
What is the InChIKey of CID 153492136?
The InChIKey is UIINHLJCRKVWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N5O9P2/c1-25(2)26-23-29(11-7-27(8-12-29)43-45(37,39-19-5-15-31)40-20-6-16-32)35(36)30(24-26)13-9-28(10-14-30)44-46(38,41-21-17-33-3)42-22-18-34-4/h25-28H,5-14,17-24H2,1-2H3.
What are the key properties of CID 153492136?
CID 153492136 has a molecular weight of 682.67 g/mol, XLogP of 7.04, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153492136 is sourced from PubChem (CID 153492136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).