N-[(4-tert-butylphenyl)methyl]-5-[4-[2-[1-[5-[(4-tert-butylphenyl)methylamino]pentyl]pyridin-1-ium-4-yl]ethyl]pyridin-1-ium-1-yl]pentan-1-amine

C44H64N4+2 — CID 102320897

IUPACN-[(4-tert-butylphenyl)methyl]-5-[4-[2-[1-[5-[(4-tert-butylphenyl)methylamino]pentyl]pyridin-1-ium-4-yl]ethyl]pyridin-1-ium-1-yl]pentan-1-amine
SMILESCC(C)(C)c1ccc(CNCCCCC[n+]2ccc(CCc3cc[n+](CCCCCNCc4ccc(C(C)(C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C44H64N4/c1-43(2,3)41-19-15-39(16-20-41)35-45-27-9-7-11-29-47-31-23-37(24-32-47)13-14-38-25-33-48(34-26-38)30-12-8-10-28-46-36-40-17-21-42(22-18-40)44(4,5)6/h15-26,31-34,45-46H,7-14,27-30,35-36H2,1-6H3/q+2
InChIKeyIQPUGQHDPIBPJI-UHFFFAOYSA-N
MW649.02 g/mol
LogP8.56
Rot. Bonds19

About N-[(4-tert-butylphenyl)methyl]-5-[4-[2-[1-[5-[(4-tert-butylphenyl)methylamino]pentyl]pyridin-1-ium-4-yl]ethyl]pyridin-1-ium-1-yl]pentan-1-amine

N-[(4-tert-butylphenyl)methyl]-5-[4-[2-[1-[5-[(4-tert-butylphenyl)methylamino]pentyl]pyridin-1-ium-4-yl]ethyl]pyridin-1-ium-1-yl]pentan-1-amine (PubChem CID 102320897) has the molecular formula C44H64N4+2 and a molecular weight of 649.02 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-5-[4-[2-[1-[5-[(4-tert-butylphenyl)methylamino]pentyl]pyridin-1-ium-4-yl]ethyl]pyridin-1-ium-1-yl]pentan-1-amine.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-5-[4-[2-[1-[5-[(4-tert-butylphenyl)methylamino]pentyl]pyridin-1-ium-4-yl]ethyl]pyridin-1-ium-1-yl]pentan-1-amine
PubChem CID102320897
Molecular FormulaC44H64N4+2
Molecular Weight649.02 g/mol
Exact Mass648.51
IUPAC NameN-[(4-tert-butylphenyl)methyl]-5-[4-[2-[1-[5-[(4-tert-butylphenyl)methylamino]pentyl]pyridin-1-ium-4-yl]ethyl]pyridin-1-ium-1-yl]pentan-1-amine
SMILESCC(C)(C)c1ccc(CNCCCCC[n+]2ccc(CCc3cc[n+](CCCCCNCc4ccc(C(C)(C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C44H64N4/c1-43(2,3)41-19-15-39(16-20-41)35-45-27-9-7-11-29-47-31-23-37(24-32-47)13-14-38-25-33-48(34-26-38)30-12-8-10-28-46-36-40-17-21-42(22-18-40)44(4,5)6/h15-26,31-34,45-46H,7-14,27-30,35-36H2,1-6H3/q+2
InChIKeyIQPUGQHDPIBPJI-UHFFFAOYSA-N
XLogP8.56
TPSA31.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.02
LogP ≤ 58.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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4-[(4-tert-butylphenyl)methylamino]butanoic acid
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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-5-[4-[2-[1-[5-[(4-tert-butylphenyl)methylamino]pentyl]pyridin-1-ium-4-yl]ethyl]pyridin-1-ium-1-yl]pentan-1-amine?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-5-[4-[2-[1-[5-[(4-tert-butylphenyl)methylamino]pentyl]pyridin-1-ium-4-yl]ethyl]pyridin-1-ium-1-yl]pentan-1-amine (CID 102320897) is N-[(4-tert-butylphenyl)methyl]-5-[4-[2-[1-[5-[(4-tert-butylphenyl)methylamino]pentyl]pyridin-1-ium-4-yl]ethyl]pyridin-1-ium-1-yl]pentan-1-amine.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-5-[4-[2-[1-[5-[(4-tert-butylphenyl)methylamino]pentyl]pyridin-1-ium-4-yl]ethyl]pyridin-1-ium-1-yl]pentan-1-amine?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-5-[4-[2-[1-[5-[(4-tert-butylphenyl)methylamino]pentyl]pyridin-1-ium-4-yl]ethyl]pyridin-1-ium-1-yl]pentan-1-amine is CC(C)(C)c1ccc(CNCCCCC[n+]2ccc(CCc3cc[n+](CCCCCNCc4ccc(C(C)(C)C)cc4)cc3)cc2)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-5-[4-[2-[1-[5-[(4-tert-butylphenyl)methylamino]pentyl]pyridin-1-ium-4-yl]ethyl]pyridin-1-ium-1-yl]pentan-1-amine?
The InChIKey is IQPUGQHDPIBPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H64N4/c1-43(2,3)41-19-15-39(16-20-41)35-45-27-9-7-11-29-47-31-23-37(24-32-47)13-14-38-25-33-48(34-26-38)30-12-8-10-28-46-36-40-17-21-42(22-18-40)44(4,5)6/h15-26,31-34,45-46H,7-14,27-30,35-36H2,1-6H3/q+2.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-5-[4-[2-[1-[5-[(4-tert-butylphenyl)methylamino]pentyl]pyridin-1-ium-4-yl]ethyl]pyridin-1-ium-1-yl]pentan-1-amine?
N-[(4-tert-butylphenyl)methyl]-5-[4-[2-[1-[5-[(4-tert-butylphenyl)methylamino]pentyl]pyridin-1-ium-4-yl]ethyl]pyridin-1-ium-1-yl]pentan-1-amine has a molecular weight of 649.02 g/mol, XLogP of 8.56, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-5-[4-[2-[1-[5-[(4-tert-butylphenyl)methylamino]pentyl]pyridin-1-ium-4-yl]ethyl]pyridin-1-ium-1-yl]pentan-1-amine is sourced from PubChem (CID 102320897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).