2-heptadecyl-1-[(2-heptadecyl-5-methoxy-7-pyrazolidin-1-ylbenzimidazol-1-yl)-phenylmethyl]-5-methoxy-7-pyrazolidin-1-ylbenzimidazole

C63H100N8O2 — CID 54186634

IUPAC2-heptadecyl-1-[(2-heptadecyl-5-methoxy-7-pyrazolidin-1-ylbenzimidazol-1-yl)-phenylmethyl]-5-methoxy-7-pyrazolidin-1-ylbenzimidazole
SMILESCCCCCCCCCCCCCCCCCc1nc2cc(OC)cc(N3CCCN3)c2n1C(c1ccccc1)n1c(CCCCCCCCCCCCCCCCC)nc2cc(OC)cc(N3CCCN3)c21
InChIInChI=1S/C63H100N8O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-42-59-66-55-48-53(72-3)50-57(68-46-38-44-64-68)61(55)70(59)63(52-40-34-33-35-41-52)71-60(43-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)67-56-49-54(73-4)51-58(62(56)71)69-47-39-45-65-69/h33-35,40-41,48-51,63-65H,5-32,36-39,42-47H2,1-4H3
InChIKeyPFNXGNFMCDANQD-UHFFFAOYSA-N
MW1001.55 g/mol
LogP16.76
Rot. Bonds39

About 2-heptadecyl-1-[(2-heptadecyl-5-methoxy-7-pyrazolidin-1-ylbenzimidazol-1-yl)-phenylmethyl]-5-methoxy-7-pyrazolidin-1-ylbenzimidazole

2-heptadecyl-1-[(2-heptadecyl-5-methoxy-7-pyrazolidin-1-ylbenzimidazol-1-yl)-phenylmethyl]-5-methoxy-7-pyrazolidin-1-ylbenzimidazole (PubChem CID 54186634) has the molecular formula C63H100N8O2 and a molecular weight of 1001.55 g/mol. Its IUPAC name is 2-heptadecyl-1-[(2-heptadecyl-5-methoxy-7-pyrazolidin-1-ylbenzimidazol-1-yl)-phenylmethyl]-5-methoxy-7-pyrazolidin-1-ylbenzimidazole.

Molecular Properties

Compound Name2-heptadecyl-1-[(2-heptadecyl-5-methoxy-7-pyrazolidin-1-ylbenzimidazol-1-yl)-phenylmethyl]-5-methoxy-7-pyrazolidin-1-ylbenzimidazole
PubChem CID54186634
Molecular FormulaC63H100N8O2
Molecular Weight1001.55 g/mol
Exact Mass1000.80
IUPAC Name2-heptadecyl-1-[(2-heptadecyl-5-methoxy-7-pyrazolidin-1-ylbenzimidazol-1-yl)-phenylmethyl]-5-methoxy-7-pyrazolidin-1-ylbenzimidazole
SMILESCCCCCCCCCCCCCCCCCc1nc2cc(OC)cc(N3CCCN3)c2n1C(c1ccccc1)n1c(CCCCCCCCCCCCCCCCC)nc2cc(OC)cc(N3CCCN3)c21
InChIInChI=1S/C63H100N8O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-42-59-66-55-48-53(72-3)50-57(68-46-38-44-64-68)61(55)70(59)63(52-40-34-33-35-41-52)71-60(43-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)67-56-49-54(73-4)51-58(62(56)71)69-47-39-45-65-69/h33-35,40-41,48-51,63-65H,5-32,36-39,42-47H2,1-4H3
InChIKeyPFNXGNFMCDANQD-UHFFFAOYSA-N
XLogP16.76
TPSA84.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds39
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.55
LogP ≤ 516.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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CID 44295557
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CID 15291583
Benzyl-(1-isopropyl-6-methoxy-benzimidazol-4-yl)amine
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Frequently Asked Questions

What is the IUPAC name of 2-heptadecyl-1-[(2-heptadecyl-5-methoxy-7-pyrazolidin-1-ylbenzimidazol-1-yl)-phenylmethyl]-5-methoxy-7-pyrazolidin-1-ylbenzimidazole?
The IUPAC name of 2-heptadecyl-1-[(2-heptadecyl-5-methoxy-7-pyrazolidin-1-ylbenzimidazol-1-yl)-phenylmethyl]-5-methoxy-7-pyrazolidin-1-ylbenzimidazole (CID 54186634) is 2-heptadecyl-1-[(2-heptadecyl-5-methoxy-7-pyrazolidin-1-ylbenzimidazol-1-yl)-phenylmethyl]-5-methoxy-7-pyrazolidin-1-ylbenzimidazole.
What is the SMILES notation for 2-heptadecyl-1-[(2-heptadecyl-5-methoxy-7-pyrazolidin-1-ylbenzimidazol-1-yl)-phenylmethyl]-5-methoxy-7-pyrazolidin-1-ylbenzimidazole?
The canonical SMILES for 2-heptadecyl-1-[(2-heptadecyl-5-methoxy-7-pyrazolidin-1-ylbenzimidazol-1-yl)-phenylmethyl]-5-methoxy-7-pyrazolidin-1-ylbenzimidazole is CCCCCCCCCCCCCCCCCc1nc2cc(OC)cc(N3CCCN3)c2n1C(c1ccccc1)n1c(CCCCCCCCCCCCCCCCC)nc2cc(OC)cc(N3CCCN3)c21.
What is the InChIKey of 2-heptadecyl-1-[(2-heptadecyl-5-methoxy-7-pyrazolidin-1-ylbenzimidazol-1-yl)-phenylmethyl]-5-methoxy-7-pyrazolidin-1-ylbenzimidazole?
The InChIKey is PFNXGNFMCDANQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H100N8O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-42-59-66-55-48-53(72-3)50-57(68-46-38-44-64-68)61(55)70(59)63(52-40-34-33-35-41-52)71-60(43-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)67-56-49-54(73-4)51-58(62(56)71)69-47-39-45-65-69/h33-35,40-41,48-51,63-65H,5-32,36-39,42-47H2,1-4H3.
What are the key properties of 2-heptadecyl-1-[(2-heptadecyl-5-methoxy-7-pyrazolidin-1-ylbenzimidazol-1-yl)-phenylmethyl]-5-methoxy-7-pyrazolidin-1-ylbenzimidazole?
2-heptadecyl-1-[(2-heptadecyl-5-methoxy-7-pyrazolidin-1-ylbenzimidazol-1-yl)-phenylmethyl]-5-methoxy-7-pyrazolidin-1-ylbenzimidazole has a molecular weight of 1001.55 g/mol, XLogP of 16.76, 39 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptadecyl-1-[(2-heptadecyl-5-methoxy-7-pyrazolidin-1-ylbenzimidazol-1-yl)-phenylmethyl]-5-methoxy-7-pyrazolidin-1-ylbenzimidazole is sourced from PubChem (CID 54186634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).