CID 123600025

C102H178B9N22O37 — CID 123600025

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)CCC(=O)O)[N+](=O)[O-].[B]B([B])[B].[B][B]B([B])[B]
InChIInChI=1S/C61H117N19O14.C41H61N3O23.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;45-26(25-38(13-4-29(48)49,14-5-30(50)51)15-6-31(52)53)1-22-41(44(66)67,23-2-27(46)42-39(16-7-32(54)55,17-8-33(56)57)18-9-34(58)59)24-3-28(47)43-40(19-10-35(60)61,20-11-36(62)63)21-12-37(64)65;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);1-25H2,(H,42,46)(H,43,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65);;
InChIKeyKBXBBULNMXJCHC-UHFFFAOYSA-N
MW2401.97 g/mol
LogP-4.49
Rot. Bonds103

About CID 123600025

CID 123600025 (PubChem CID 123600025) has the molecular formula C102H178B9N22O37 and a molecular weight of 2401.97 g/mol.

Molecular Properties

Compound NameCID 123600025
PubChem CID123600025
Molecular FormulaC102H178B9N22O37
Molecular Weight2401.97 g/mol
Exact Mass2402.36
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)CCC(=O)O)[N+](=O)[O-].[B]B([B])[B].[B][B]B([B])[B]
InChIInChI=1S/C61H117N19O14.C41H61N3O23.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;45-26(25-38(13-4-29(48)49,14-5-30(50)51)15-6-31(52)53)1-22-41(44(66)67,23-2-27(46)42-39(16-7-32(54)55,17-8-33(56)57)18-9-34(58)59)24-3-28(47)43-40(19-10-35(60)61,20-11-36(62)63)21-12-37(64)65;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);1-25H2,(H,42,46)(H,43,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65);;
InChIKeyKBXBBULNMXJCHC-UHFFFAOYSA-N
XLogP-4.49
TPSA1044.54 Ų
H-Bond Donors29
H-Bond Acceptors37
Rotatable Bonds103
Heavy Atoms170
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002401.97
LogP ≤ 5-4.49
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'}

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Related Compounds

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4-(2-Carboxyethyl)-4-[8-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-5-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-5-nitro-2,8-dioxooctyl]heptanedioic acid
CID 58003209
4,4,14,14-Tetrakis(2-carboxyethyl)-9-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-9-nitro-6,12-dioxoheptadecanedioic acid
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CID 158663924
CID 158663924
CID 158993527
CID 158993527
CID 159127204
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CID 159295043
CID 159295043
CID 159381358
CID 159381358
CID 159601480
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CID 161833275

Frequently Asked Questions

What is the IUPAC name of CID 123600025?
The IUPAC name of CID 123600025 (CID 123600025) is not available.
What is the SMILES notation for CID 123600025?
The canonical SMILES for CID 123600025 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)CCC(=O)O)[N+](=O)[O-].[B]B([B])[B].[B][B]B([B])[B].
What is the InChIKey of CID 123600025?
The InChIKey is KBXBBULNMXJCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H117N19O14.C41H61N3O23.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;45-26(25-38(13-4-29(48)49,14-5-30(50)51)15-6-31(52)53)1-22-41(44(66)67,23-2-27(46)42-39(16-7-32(54)55,17-8-33(56)57)18-9-34(58)59)24-3-28(47)43-40(19-10-35(60)61,20-11-36(62)63)21-12-37(64)65;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);1-25H2,(H,42,46)(H,43,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65);;.
What are the key properties of CID 123600025?
CID 123600025 has a molecular weight of 2401.97 g/mol, XLogP of -4.49, 103 rotatable bonds, 29 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123600025 is sourced from PubChem (CID 123600025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).