CID 159601480

C101H176B9N22O37 — CID 159601480

IUPAC—
SMILESNCCCC(=O)CCC(CCC(=O)NCCN)(CCC(=O)NCCN)CC(=O)CCC(CCC(=O)NC(CCC(=O)CCCN)(CCC(=O)NCCN)CCC(=O)NCCN)(CCC(=O)NC(CCC(=O)NCCN)(CCC(=O)NCCN)CCC(=O)NCCN)[N+](=O)[O-].O=C(O)CCC(CCC(=O)O)(CCC(=O)O)CC(=O)CCC(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CC(=O)O)[N+](=O)[O-].[B]B([B])[B].[B][B]B([B])[B]
InChIInChI=1S/C61H117N19O14.C40H59N3O23.B5.B4/c62-29-1-3-46(81)5-17-58(18-8-49(84)71-38-31-64,19-9-50(85)72-39-32-65)45-48(83)7-26-61(80(93)94,27-15-56(91)78-59(20-6-47(82)4-2-30-63,21-10-51(86)73-40-33-66)22-11-52(87)74-41-34-67)28-16-57(92)79-60(23-12-53(88)75-42-35-68,24-13-54(89)76-43-36-69)25-14-55(90)77-44-37-70;44-25(23-37(12-4-28(47)48,13-5-29(49)50)14-6-30(51)52)1-20-40(43(65)66,22-3-27(46)42-39(24-36(63)64,18-10-34(59)60)19-11-35(61)62)21-2-26(45)41-38(15-7-31(53)54,16-8-32(55)56)17-9-33(57)58;1-4-5(2)3;1-4(2)3/h1-45,62-70H2,(H,71,84)(H,72,85)(H,73,86)(H,74,87)(H,75,88)(H,76,89)(H,77,90)(H,78,91)(H,79,92);1-24H2,(H,41,45)(H,42,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64);;
InChIKeyIFQSIABVOAFNEC-UHFFFAOYSA-N
MW2387.94 g/mol
LogP-4.88
Rot. Bonds102

About CID 159601480

CID 159601480 (PubChem CID 159601480) has the molecular formula C101H176B9N22O37 and a molecular weight of 2387.94 g/mol.

Molecular Properties

Compound NameCID 159601480
PubChem CID159601480
Molecular FormulaC101H176B9N22O37
Molecular Weight2387.94 g/mol
Exact Mass2388.34
IUPAC Name—
SMILESNCCCC(=O)CCC(CCC(=O)NCCN)(CCC(=O)NCCN)CC(=O)CCC(CCC(=O)NC(CCC(=O)CCCN)(CCC(=O)NCCN)CCC(=O)NCCN)(CCC(=O)NC(CCC(=O)NCCN)(CCC(=O)NCCN)CCC(=O)NCCN)[N+](=O)[O-].O=C(O)CCC(CCC(=O)O)(CCC(=O)O)CC(=O)CCC(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CC(=O)O)[N+](=O)[O-].[B]B([B])[B].[B][B]B([B])[B]
InChIInChI=1S/C61H117N19O14.C40H59N3O23.B5.B4/c62-29-1-3-46(81)5-17-58(18-8-49(84)71-38-31-64,19-9-50(85)72-39-32-65)45-48(83)7-26-61(80(93)94,27-15-56(91)78-59(20-6-47(82)4-2-30-63,21-10-51(86)73-40-33-66)22-11-52(87)74-41-34-67)28-16-57(92)79-60(23-12-53(88)75-42-35-68,24-13-54(89)76-43-36-69)25-14-55(90)77-44-37-70;44-25(23-37(12-4-28(47)48,13-5-29(49)50)14-6-30(51)52)1-20-40(43(65)66,22-3-27(46)42-39(24-36(63)64,18-10-34(59)60)19-11-35(61)62)21-2-26(45)41-38(15-7-31(53)54,16-8-32(55)56)17-9-33(57)58;1-4-5(2)3;1-4(2)3/h1-45,62-70H2,(H,71,84)(H,72,85)(H,73,86)(H,74,87)(H,75,88)(H,76,89)(H,77,90)(H,78,91)(H,79,92);1-24H2,(H,41,45)(H,42,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64);;
InChIKeyIFQSIABVOAFNEC-UHFFFAOYSA-N
XLogP-4.88
TPSA1044.54 Ų
H-Bond Donors29
H-Bond Acceptors37
Rotatable Bonds102
Heavy Atoms169
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002387.94
LogP ≤ 5-4.88
H-Bond Donors ≤ 529
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

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

Analyze CID 159601480 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 159601480?
The IUPAC name of CID 159601480 (CID 159601480) is not available.
What is the SMILES notation for CID 159601480?
The canonical SMILES for CID 159601480 is NCCCC(=O)CCC(CCC(=O)NCCN)(CCC(=O)NCCN)CC(=O)CCC(CCC(=O)NC(CCC(=O)CCCN)(CCC(=O)NCCN)CCC(=O)NCCN)(CCC(=O)NC(CCC(=O)NCCN)(CCC(=O)NCCN)CCC(=O)NCCN)[N+](=O)[O-].O=C(O)CCC(CCC(=O)O)(CCC(=O)O)CC(=O)CCC(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CC(=O)O)[N+](=O)[O-].[B]B([B])[B].[B][B]B([B])[B].
What is the InChIKey of CID 159601480?
The InChIKey is IFQSIABVOAFNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H117N19O14.C40H59N3O23.B5.B4/c62-29-1-3-46(81)5-17-58(18-8-49(84)71-38-31-64,19-9-50(85)72-39-32-65)45-48(83)7-26-61(80(93)94,27-15-56(91)78-59(20-6-47(82)4-2-30-63,21-10-51(86)73-40-33-66)22-11-52(87)74-41-34-67)28-16-57(92)79-60(23-12-53(88)75-42-35-68,24-13-54(89)76-43-36-69)25-14-55(90)77-44-37-70;44-25(23-37(12-4-28(47)48,13-5-29(49)50)14-6-30(51)52)1-20-40(43(65)66,22-3-27(46)42-39(24-36(63)64,18-10-34(59)60)19-11-35(61)62)21-2-26(45)41-38(15-7-31(53)54,16-8-32(55)56)17-9-33(57)58;1-4-5(2)3;1-4(2)3/h1-45,62-70H2,(H,71,84)(H,72,85)(H,73,86)(H,74,87)(H,75,88)(H,76,89)(H,77,90)(H,78,91)(H,79,92);1-24H2,(H,41,45)(H,42,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64);;.
What are the key properties of CID 159601480?
CID 159601480 has a molecular weight of 2387.94 g/mol, XLogP of -4.88, 102 rotatable bonds, 29 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159601480 is sourced from PubChem (CID 159601480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).