CID 70887289

C52H72N2 — CID 70887289

IUPAC—
SMILESCCCCCC1CC2(C3=C1C=CCC3)C1=C(CCC(NC3CC=CCC3[C@@H]3C=C(N)CCC3)C1)C1(C3=CC=CCC3C3CCCCC31)C1CC=CC(C)C12
InChIInChI=1S/C52H72N2/c1-3-4-5-17-36-33-51(43-24-10-6-20-39(36)43)48-32-38(54-49-28-13-9-21-40(49)35-18-15-19-37(53)31-35)29-30-46(48)52(47-27-14-16-34(2)50(47)51)44-25-11-7-22-41(44)42-23-8-12-26-45(42)52/h6-7,9,11,13-14,16,20,25,31,34-36,38,40-42,45,47,49-50,54H,3-5,8,10,12,15,17-19,21-24,26-30,32-33,53H2,1-2H3/t34?,35-,36?,38?,40?,41?,42?,45?,47?,49?,50?,51?,52?/m0/s1
InChIKeyPYIJHDLJCQJQAZ-KHSKIJPYSA-N
MW725.16 g/mol
LogP12.79
Rot. Bonds7

About CID 70887289

CID 70887289 (PubChem CID 70887289) has the molecular formula C52H72N2 and a molecular weight of 725.16 g/mol.

Molecular Properties

Compound NameCID 70887289
PubChem CID70887289
Molecular FormulaC52H72N2
Molecular Weight725.16 g/mol
Exact Mass724.57
IUPAC Name—
SMILESCCCCCC1CC2(C3=C1C=CCC3)C1=C(CCC(NC3CC=CCC3[C@@H]3C=C(N)CCC3)C1)C1(C3=CC=CCC3C3CCCCC31)C1CC=CC(C)C12
InChIInChI=1S/C52H72N2/c1-3-4-5-17-36-33-51(43-24-10-6-20-39(36)43)48-32-38(54-49-28-13-9-21-40(49)35-18-15-19-37(53)31-35)29-30-46(48)52(47-27-14-16-34(2)50(47)51)44-25-11-7-22-41(44)42-23-8-12-26-45(42)52/h6-7,9,11,13-14,16,20,25,31,34-36,38,40-42,45,47,49-50,54H,3-5,8,10,12,15,17-19,21-24,26-30,32-33,53H2,1-2H3/t34?,35-,36?,38?,40?,41?,42?,45?,47?,49?,50?,51?,52?/m0/s1
InChIKeyPYIJHDLJCQJQAZ-KHSKIJPYSA-N
XLogP12.79
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.16
LogP ≤ 512.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 70887289?
The IUPAC name of CID 70887289 (CID 70887289) is not available.
What is the SMILES notation for CID 70887289?
The canonical SMILES for CID 70887289 is CCCCCC1CC2(C3=C1C=CCC3)C1=C(CCC(NC3CC=CCC3[C@@H]3C=C(N)CCC3)C1)C1(C3=CC=CCC3C3CCCCC31)C1CC=CC(C)C12.
What is the InChIKey of CID 70887289?
The InChIKey is PYIJHDLJCQJQAZ-KHSKIJPYSA-N. The full InChI is InChI=1S/C52H72N2/c1-3-4-5-17-36-33-51(43-24-10-6-20-39(36)43)48-32-38(54-49-28-13-9-21-40(49)35-18-15-19-37(53)31-35)29-30-46(48)52(47-27-14-16-34(2)50(47)51)44-25-11-7-22-41(44)42-23-8-12-26-45(42)52/h6-7,9,11,13-14,16,20,25,31,34-36,38,40-42,45,47,49-50,54H,3-5,8,10,12,15,17-19,21-24,26-30,32-33,53H2,1-2H3/t34?,35-,36?,38?,40?,41?,42?,45?,47?,49?,50?,51?,52?/m0/s1.
What are the key properties of CID 70887289?
CID 70887289 has a molecular weight of 725.16 g/mol, XLogP of 12.79, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70887289 is sourced from PubChem (CID 70887289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).