N-benzylundecan-1-amine;phenylmethanamine;undecyl 4-methylbenzenesulfonate

C43H70N2O3S — CID 159627288

IUPACN-benzylundecan-1-amine;phenylmethanamine;undecyl 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCNCc1ccccc1.CCCCCCCCCCCOS(=O)(=O)c1ccc(C)cc1.NCc1ccccc1
InChIInChI=1S/C18H31N.C18H30O3S.C7H9N/c1-2-3-4-5-6-7-8-9-13-16-19-17-18-14-11-10-12-15-18;1-3-4-5-6-7-8-9-10-11-16-21-22(19,20)18-14-12-17(2)13-15-18;8-6-7-4-2-1-3-5-7/h10-12,14-15,19H,2-9,13,16-17H2,1H3;12-15H,3-11,16H2,1-2H3;1-5H,6,8H2
InChIKeyMOQWFDOKRIHPGE-UHFFFAOYSA-N
MW695.11 g/mol
LogP11.68
Rot. Bonds25

About N-benzylundecan-1-amine;phenylmethanamine;undecyl 4-methylbenzenesulfonate

N-benzylundecan-1-amine;phenylmethanamine;undecyl 4-methylbenzenesulfonate (PubChem CID 159627288) has the molecular formula C43H70N2O3S and a molecular weight of 695.11 g/mol. Its IUPAC name is N-benzylundecan-1-amine;phenylmethanamine;undecyl 4-methylbenzenesulfonate.

Molecular Properties

Compound NameN-benzylundecan-1-amine;phenylmethanamine;undecyl 4-methylbenzenesulfonate
PubChem CID159627288
Molecular FormulaC43H70N2O3S
Molecular Weight695.11 g/mol
Exact Mass694.51
IUPAC NameN-benzylundecan-1-amine;phenylmethanamine;undecyl 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCNCc1ccccc1.CCCCCCCCCCCOS(=O)(=O)c1ccc(C)cc1.NCc1ccccc1
InChIInChI=1S/C18H31N.C18H30O3S.C7H9N/c1-2-3-4-5-6-7-8-9-13-16-19-17-18-14-11-10-12-15-18;1-3-4-5-6-7-8-9-10-11-16-21-22(19,20)18-14-12-17(2)13-15-18;8-6-7-4-2-1-3-5-7/h10-12,14-15,19H,2-9,13,16-17H2,1H3;12-15H,3-11,16H2,1-2H3;1-5H,6,8H2
InChIKeyMOQWFDOKRIHPGE-UHFFFAOYSA-N
XLogP11.68
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.11
LogP ≤ 511.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzylundecan-1-amine;phenylmethanamine;undecyl 4-methylbenzenesulfonate?
The IUPAC name of N-benzylundecan-1-amine;phenylmethanamine;undecyl 4-methylbenzenesulfonate (CID 159627288) is N-benzylundecan-1-amine;phenylmethanamine;undecyl 4-methylbenzenesulfonate.
What is the SMILES notation for N-benzylundecan-1-amine;phenylmethanamine;undecyl 4-methylbenzenesulfonate?
The canonical SMILES for N-benzylundecan-1-amine;phenylmethanamine;undecyl 4-methylbenzenesulfonate is CCCCCCCCCCCNCc1ccccc1.CCCCCCCCCCCOS(=O)(=O)c1ccc(C)cc1.NCc1ccccc1.
What is the InChIKey of N-benzylundecan-1-amine;phenylmethanamine;undecyl 4-methylbenzenesulfonate?
The InChIKey is MOQWFDOKRIHPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N.C18H30O3S.C7H9N/c1-2-3-4-5-6-7-8-9-13-16-19-17-18-14-11-10-12-15-18;1-3-4-5-6-7-8-9-10-11-16-21-22(19,20)18-14-12-17(2)13-15-18;8-6-7-4-2-1-3-5-7/h10-12,14-15,19H,2-9,13,16-17H2,1H3;12-15H,3-11,16H2,1-2H3;1-5H,6,8H2.
What are the key properties of N-benzylundecan-1-amine;phenylmethanamine;undecyl 4-methylbenzenesulfonate?
N-benzylundecan-1-amine;phenylmethanamine;undecyl 4-methylbenzenesulfonate has a molecular weight of 695.11 g/mol, XLogP of 11.68, 25 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylundecan-1-amine;phenylmethanamine;undecyl 4-methylbenzenesulfonate is sourced from PubChem (CID 159627288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).