CID 164748683

C51H51N2+ — CID 164748683

IUPAC—
SMILESCCC(CC)C1=CC2(CC(C(CC)CC)=C1)c1c3c(cc4ccncc14)C1(c4ccccc4-c4ccccc41)c1cc(C(C)(C)C)cc4cc[n+]2c-3c14
InChIInChI=1S/C51H51N2/c1-8-31(9-2)35-24-36(32(10-3)11-4)29-50(28-35)47-40-30-52-22-20-33(40)26-43-46(47)48-45-34(21-23-53(48)50)25-37(49(5,6)7)27-44(45)51(43)41-18-14-12-16-38(41)39-17-13-15-19-42(39)51/h12-28,30-32H,8-11,29H2,1-7H3/q+1
InChIKeyGQFNWELJNNQTJS-UHFFFAOYSA-N
MW691.98 g/mol
LogP12.50
Rot. Bonds6

About CID 164748683

CID 164748683 (PubChem CID 164748683) has the molecular formula C51H51N2+ and a molecular weight of 691.98 g/mol.

Molecular Properties

Compound NameCID 164748683
PubChem CID164748683
Molecular FormulaC51H51N2+
Molecular Weight691.98 g/mol
Exact Mass691.40
IUPAC Name—
SMILESCCC(CC)C1=CC2(CC(C(CC)CC)=C1)c1c3c(cc4ccncc14)C1(c4ccccc4-c4ccccc41)c1cc(C(C)(C)C)cc4cc[n+]2c-3c14
InChIInChI=1S/C51H51N2/c1-8-31(9-2)35-24-36(32(10-3)11-4)29-50(28-35)47-40-30-52-22-20-33(40)26-43-46(47)48-45-34(21-23-53(48)50)25-37(49(5,6)7)27-44(45)51(43)41-18-14-12-16-38(41)39-17-13-15-19-42(39)51/h12-28,30-32H,8-11,29H2,1-7H3/q+1
InChIKeyGQFNWELJNNQTJS-UHFFFAOYSA-N
XLogP12.50
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.98
LogP ≤ 512.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 164748683?
The IUPAC name of CID 164748683 (CID 164748683) is not available.
What is the SMILES notation for CID 164748683?
The canonical SMILES for CID 164748683 is CCC(CC)C1=CC2(CC(C(CC)CC)=C1)c1c3c(cc4ccncc14)C1(c4ccccc4-c4ccccc41)c1cc(C(C)(C)C)cc4cc[n+]2c-3c14.
What is the InChIKey of CID 164748683?
The InChIKey is GQFNWELJNNQTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H51N2/c1-8-31(9-2)35-24-36(32(10-3)11-4)29-50(28-35)47-40-30-52-22-20-33(40)26-43-46(47)48-45-34(21-23-53(48)50)25-37(49(5,6)7)27-44(45)51(43)41-18-14-12-16-38(41)39-17-13-15-19-42(39)51/h12-28,30-32H,8-11,29H2,1-7H3/q+1.
What are the key properties of CID 164748683?
CID 164748683 has a molecular weight of 691.98 g/mol, XLogP of 12.50, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164748683 is sourced from PubChem (CID 164748683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).