CID 159381358

C100H174B4N22O39 — CID 159381358

IUPAC—
SMILESNCCCC(=O)CCC(CCC(=O)NCCN)(CCC(=O)NCCN)NC(=O)CCC(CCC(=O)NC(CCC(=O)NCCN)(CCC(=O)NCCN)CCC(=O)NCCN)(CCC(=O)OC(CCC(=O)CCCN)(CCC(=O)NCCN)CCC(=O)NCCN)[N+](=O)[O-].O=C(O)CCC(CCC(=O)O)(CCC(=O)O)NC(=O)CCC(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)(CCC(=O)OC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)[N+](=O)[O-].[B]B([B])[B]
InChIInChI=1S/C60H115N19O15.C40H59N3O24.B4/c61-29-1-3-45(80)5-17-57(18-7-47(82)70-38-31-63,19-8-48(83)71-39-32-64)77-54(89)12-23-59(79(92)93,24-13-55(90)78-58(20-9-49(84)72-40-33-65,21-10-50(85)73-41-34-66)22-11-51(86)74-42-35-67)25-16-56(91)94-60(26-6-46(81)4-2-30-62,27-14-52(87)75-43-36-68)28-15-53(88)76-44-37-69;44-25(41-37(13-3-27(46)47,14-4-28(48)49)15-5-29(50)51)1-19-39(43(65)66,20-2-26(45)42-38(16-6-30(52)53,17-7-31(54)55)18-8-32(56)57)21-12-36(64)67-40(22-9-33(58)59,23-10-34(60)61)24-11-35(62)63;1-4(2)3/h1-44,61-69H2,(H,70,82)(H,71,83)(H,72,84)(H,73,85)(H,74,86)(H,75,87)(H,76,88)(H,77,89)(H,78,90);1-24H2,(H,41,44)(H,42,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);
InChIKeyMJPXORSWBPLTPD-UHFFFAOYSA-N
MW2351.86 g/mol
LogP-3.91
Rot. Bonds100

About CID 159381358

CID 159381358 (PubChem CID 159381358) has the molecular formula C100H174B4N22O39 and a molecular weight of 2351.86 g/mol.

Molecular Properties

Compound NameCID 159381358
PubChem CID159381358
Molecular FormulaC100H174B4N22O39
Molecular Weight2351.86 g/mol
Exact Mass2351.27
IUPAC Name—
SMILESNCCCC(=O)CCC(CCC(=O)NCCN)(CCC(=O)NCCN)NC(=O)CCC(CCC(=O)NC(CCC(=O)NCCN)(CCC(=O)NCCN)CCC(=O)NCCN)(CCC(=O)OC(CCC(=O)CCCN)(CCC(=O)NCCN)CCC(=O)NCCN)[N+](=O)[O-].O=C(O)CCC(CCC(=O)O)(CCC(=O)O)NC(=O)CCC(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)(CCC(=O)OC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)[N+](=O)[O-].[B]B([B])[B]
InChIInChI=1S/C60H115N19O15.C40H59N3O24.B4/c61-29-1-3-45(80)5-17-57(18-7-47(82)70-38-31-63,19-8-48(83)71-39-32-64)77-54(89)12-23-59(79(92)93,24-13-55(90)78-58(20-9-49(84)72-40-33-65,21-10-50(85)73-41-34-66)22-11-51(86)74-42-35-67)25-16-56(91)94-60(26-6-46(81)4-2-30-62,27-14-52(87)75-43-36-68)28-15-53(88)76-44-37-69;44-25(41-37(13-3-27(46)47,14-4-28(48)49)15-5-29(50)51)1-19-39(43(65)66,20-2-26(45)42-38(16-6-30(52)53,17-7-31(54)55)18-8-32(56)57)21-12-36(64)67-40(22-9-33(58)59,23-10-34(60)61)24-11-35(62)63;1-4(2)3/h1-44,61-69H2,(H,70,82)(H,71,83)(H,72,84)(H,73,85)(H,74,86)(H,75,87)(H,76,88)(H,77,89)(H,78,90);1-24H2,(H,41,44)(H,42,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);
InChIKeyMJPXORSWBPLTPD-UHFFFAOYSA-N
XLogP-3.91
TPSA1063.00 Ų
H-Bond Donors29
H-Bond Acceptors39
Rotatable Bonds100
Heavy Atoms165
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002351.86
LogP ≤ 5-3.91
H-Bond Donors ≤ 529
H-Bond Acceptors ≤ 1039

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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Frequently Asked Questions

What is the IUPAC name of CID 159381358?
The IUPAC name of CID 159381358 (CID 159381358) is not available.
What is the SMILES notation for CID 159381358?
The canonical SMILES for CID 159381358 is NCCCC(=O)CCC(CCC(=O)NCCN)(CCC(=O)NCCN)NC(=O)CCC(CCC(=O)NC(CCC(=O)NCCN)(CCC(=O)NCCN)CCC(=O)NCCN)(CCC(=O)OC(CCC(=O)CCCN)(CCC(=O)NCCN)CCC(=O)NCCN)[N+](=O)[O-].O=C(O)CCC(CCC(=O)O)(CCC(=O)O)NC(=O)CCC(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)(CCC(=O)OC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)[N+](=O)[O-].[B]B([B])[B].
What is the InChIKey of CID 159381358?
The InChIKey is MJPXORSWBPLTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H115N19O15.C40H59N3O24.B4/c61-29-1-3-45(80)5-17-57(18-7-47(82)70-38-31-63,19-8-48(83)71-39-32-64)77-54(89)12-23-59(79(92)93,24-13-55(90)78-58(20-9-49(84)72-40-33-65,21-10-50(85)73-41-34-66)22-11-51(86)74-42-35-67)25-16-56(91)94-60(26-6-46(81)4-2-30-62,27-14-52(87)75-43-36-68)28-15-53(88)76-44-37-69;44-25(41-37(13-3-27(46)47,14-4-28(48)49)15-5-29(50)51)1-19-39(43(65)66,20-2-26(45)42-38(16-6-30(52)53,17-7-31(54)55)18-8-32(56)57)21-12-36(64)67-40(22-9-33(58)59,23-10-34(60)61)24-11-35(62)63;1-4(2)3/h1-44,61-69H2,(H,70,82)(H,71,83)(H,72,84)(H,73,85)(H,74,86)(H,75,87)(H,76,88)(H,77,89)(H,78,90);1-24H2,(H,41,44)(H,42,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);.
What are the key properties of CID 159381358?
CID 159381358 has a molecular weight of 2351.86 g/mol, XLogP of -3.91, 100 rotatable bonds, 29 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159381358 is sourced from PubChem (CID 159381358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).