CID 176527752

C54H95N15O14 — CID 176527752

IUPAC—
SMILESC.C.CCCNC(=O)OC1/C=C\CCCCC1.CCCNC(=O)OC1CCCCCC2C(=O)NNC(=O)C12.CCN.Cc1n[nH]c(=O)c2c1CCCCCC2.N#N.O.O=C1NNC(=O)C2CCCCCC=C12.O=C=O.O=c1nnc(=O)[nH][nH]1.[2H][2H]
InChIInChI=1S/C14H23N3O4.C12H21NO2.C11H16N2O.C10H14N2O2.C2H2N4O2.C2H7N.CO2.2CH4.N2.H2O.H2/c1-2-8-15-14(20)21-10-7-5-3-4-6-9-11(10)13(19)17-16-12(9)18;1-2-10-13-12(14)15-11-8-6-4-3-5-7-9-11;1-8-9-6-4-2-3-5-7-10(9)11(14)13-12-8;13-9-7-5-3-1-2-4-6-8(7)10(14)12-11-9;7-1-3-5-2(8)6-4-1;1-2-3;2-1-3;;;1-2;;/h9-11H,2-8H2,1H3,(H,15,20)(H,16,18)(H,17,19);6,8,11H,2-5,7,9-10H2,1H3,(H,13,14);2-7H2,1H3,(H,13,14);5,8H,1-4,6H2,(H,11,13)(H,12,14);(H,3,4,7)(H,5,6,8);2-3H2,1H3;;2*1H4;;1H2;1H/b;8-6-;;;;;;;;;;/i;;;;;;;;;;;1+1D
InChIKeyLPWBKNJIAJNNPU-RJMZFARNSA-N
MW1180.46 g/mol
LogP4.21
Rot. Bonds6

About CID 176527752

CID 176527752 (PubChem CID 176527752) has the molecular formula C54H95N15O14 and a molecular weight of 1180.46 g/mol.

Molecular Properties

Compound NameCID 176527752
PubChem CID176527752
Molecular FormulaC54H95N15O14
Molecular Weight1180.46 g/mol
Exact Mass1179.73
IUPAC Name—
SMILESC.C.CCCNC(=O)OC1/C=C\CCCCC1.CCCNC(=O)OC1CCCCCC2C(=O)NNC(=O)C12.CCN.Cc1n[nH]c(=O)c2c1CCCCCC2.N#N.O.O=C1NNC(=O)C2CCCCCC=C12.O=C=O.O=c1nnc(=O)[nH][nH]1.[2H][2H]
InChIInChI=1S/C14H23N3O4.C12H21NO2.C11H16N2O.C10H14N2O2.C2H2N4O2.C2H7N.CO2.2CH4.N2.H2O.H2/c1-2-8-15-14(20)21-10-7-5-3-4-6-9-11(10)13(19)17-16-12(9)18;1-2-10-13-12(14)15-11-8-6-4-3-5-7-9-11;1-8-9-6-4-2-3-5-7-10(9)11(14)13-12-8;13-9-7-5-3-1-2-4-6-8(7)10(14)12-11-9;7-1-3-5-2(8)6-4-1;1-2-3;2-1-3;;;1-2;;/h9-11H,2-8H2,1H3,(H,15,20)(H,16,18)(H,17,19);6,8,11H,2-5,7,9-10H2,1H3,(H,13,14);2-7H2,1H3,(H,13,14);5,8H,1-4,6H2,(H,11,13)(H,12,14);(H,3,4,7)(H,5,6,8);2-3H2,1H3;;2*1H4;;1H2;1H/b;8-6-;;;;;;;;;;/i;;;;;;;;;;;1+1D
InChIKeyLPWBKNJIAJNNPU-RJMZFARNSA-N
XLogP4.21
TPSA469.55 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds6
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001180.46
LogP ≤ 54.21
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 176527752?
The IUPAC name of CID 176527752 (CID 176527752) is not available.
What is the SMILES notation for CID 176527752?
The canonical SMILES for CID 176527752 is C.C.CCCNC(=O)OC1/C=C\CCCCC1.CCCNC(=O)OC1CCCCCC2C(=O)NNC(=O)C12.CCN.Cc1n[nH]c(=O)c2c1CCCCCC2.N#N.O.O=C1NNC(=O)C2CCCCCC=C12.O=C=O.O=c1nnc(=O)[nH][nH]1.[2H][2H].
What is the InChIKey of CID 176527752?
The InChIKey is LPWBKNJIAJNNPU-RJMZFARNSA-N. The full InChI is InChI=1S/C14H23N3O4.C12H21NO2.C11H16N2O.C10H14N2O2.C2H2N4O2.C2H7N.CO2.2CH4.N2.H2O.H2/c1-2-8-15-14(20)21-10-7-5-3-4-6-9-11(10)13(19)17-16-12(9)18;1-2-10-13-12(14)15-11-8-6-4-3-5-7-9-11;1-8-9-6-4-2-3-5-7-10(9)11(14)13-12-8;13-9-7-5-3-1-2-4-6-8(7)10(14)12-11-9;7-1-3-5-2(8)6-4-1;1-2-3;2-1-3;;;1-2;;/h9-11H,2-8H2,1H3,(H,15,20)(H,16,18)(H,17,19);6,8,11H,2-5,7,9-10H2,1H3,(H,13,14);2-7H2,1H3,(H,13,14);5,8H,1-4,6H2,(H,11,13)(H,12,14);(H,3,4,7)(H,5,6,8);2-3H2,1H3;;2*1H4;;1H2;1H/b;8-6-;;;;;;;;;;/i;;;;;;;;;;;1+1D.
What are the key properties of CID 176527752?
CID 176527752 has a molecular weight of 1180.46 g/mol, XLogP of 4.21, 6 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176527752 is sourced from PubChem (CID 176527752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).