CID 165076104

C66H101BCl2N13O9 — CID 165076104

IUPAC—
SMILESC.CC(C)(C)OC(=O)NCCCCN.CCOC(CC)(OCC)OCC.CCc1nc2c(N)nc3ccccc3c2n1CCCCCC(=O)OC(C)(C)C.CCc1nc2c(N)nc3ccccc3c2n1CCCCN.Cl.O=[N+]([O-])c1cnc2ccccc2c1Cl.[B]
InChIInChI=1S/C22H30N4O2.C16H21N5.C9H5ClN2O2.C9H20N2O2.C9H20O3.CH4.B.ClH/c1-5-17-25-19-20(15-11-8-9-12-16(15)24-21(19)23)26(17)14-10-6-7-13-18(27)28-22(2,3)4;1-2-13-20-14-15(21(13)10-6-5-9-17)11-7-3-4-8-12(11)19-16(14)18;10-9-6-3-1-2-4-7(6)11-5-8(9)12(13)14;1-9(2,3)13-8(12)11-7-5-4-6-10;1-5-9(10-6-2,11-7-3)12-8-4;;;/h8-9,11-12H,5-7,10,13-14H2,1-4H3,(H2,23,24);3-4,7-8H,2,5-6,9-10,17H2,1H3,(H2,18,19);1-5H;4-7,10H2,1-3H3,(H,11,12);5-8H2,1-4H3;1H4;;1H
InChIKeyWWJQKXZPQSMPKH-UHFFFAOYSA-N
MW1302.33 g/mol
LogP13.98
Rot. Bonds24

About CID 165076104

CID 165076104 (PubChem CID 165076104) has the molecular formula C66H101BCl2N13O9 and a molecular weight of 1302.33 g/mol.

Molecular Properties

Compound NameCID 165076104
PubChem CID165076104
Molecular FormulaC66H101BCl2N13O9
Molecular Weight1302.33 g/mol
Exact Mass1300.73
IUPAC Name—
SMILESC.CC(C)(C)OC(=O)NCCCCN.CCOC(CC)(OCC)OCC.CCc1nc2c(N)nc3ccccc3c2n1CCCCCC(=O)OC(C)(C)C.CCc1nc2c(N)nc3ccccc3c2n1CCCCN.Cl.O=[N+]([O-])c1cnc2ccccc2c1Cl.[B]
InChIInChI=1S/C22H30N4O2.C16H21N5.C9H5ClN2O2.C9H20N2O2.C9H20O3.CH4.B.ClH/c1-5-17-25-19-20(15-11-8-9-12-16(15)24-21(19)23)26(17)14-10-6-7-13-18(27)28-22(2,3)4;1-2-13-20-14-15(21(13)10-6-5-9-17)11-7-3-4-8-12(11)19-16(14)18;10-9-6-3-1-2-4-7(6)11-5-8(9)12(13)14;1-9(2,3)13-8(12)11-7-5-4-6-10;1-5-9(10-6-2,11-7-3)12-8-4;;;/h8-9,11-12H,5-7,10,13-14H2,1-4H3,(H2,23,24);3-4,7-8H,2,5-6,9-10,17H2,1H3,(H2,18,19);1-5H;4-7,10H2,1-3H3,(H,11,12);5-8H2,1-4H3;1H4;;1H
InChIKeyWWJQKXZPQSMPKH-UHFFFAOYSA-N
XLogP13.98
TPSA313.85 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001302.33
LogP ≤ 513.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 165076104?
The IUPAC name of CID 165076104 (CID 165076104) is not available.
What is the SMILES notation for CID 165076104?
The canonical SMILES for CID 165076104 is C.CC(C)(C)OC(=O)NCCCCN.CCOC(CC)(OCC)OCC.CCc1nc2c(N)nc3ccccc3c2n1CCCCCC(=O)OC(C)(C)C.CCc1nc2c(N)nc3ccccc3c2n1CCCCN.Cl.O=[N+]([O-])c1cnc2ccccc2c1Cl.[B].
What is the InChIKey of CID 165076104?
The InChIKey is WWJQKXZPQSMPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2.C16H21N5.C9H5ClN2O2.C9H20N2O2.C9H20O3.CH4.B.ClH/c1-5-17-25-19-20(15-11-8-9-12-16(15)24-21(19)23)26(17)14-10-6-7-13-18(27)28-22(2,3)4;1-2-13-20-14-15(21(13)10-6-5-9-17)11-7-3-4-8-12(11)19-16(14)18;10-9-6-3-1-2-4-7(6)11-5-8(9)12(13)14;1-9(2,3)13-8(12)11-7-5-4-6-10;1-5-9(10-6-2,11-7-3)12-8-4;;;/h8-9,11-12H,5-7,10,13-14H2,1-4H3,(H2,23,24);3-4,7-8H,2,5-6,9-10,17H2,1H3,(H2,18,19);1-5H;4-7,10H2,1-3H3,(H,11,12);5-8H2,1-4H3;1H4;;1H.
What are the key properties of CID 165076104?
CID 165076104 has a molecular weight of 1302.33 g/mol, XLogP of 13.98, 24 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165076104 is sourced from PubChem (CID 165076104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).