N,2,6-trimethyl-11-[2-methyl-4-(2-methyl-4-methylideneheptan-2-yl)sulfanylpentan-2-yl]sulfanylundecan-2-amine

C29H59NS2 — CID 155002156

IUPACN,2,6-trimethyl-11-[2-methyl-4-(2-methyl-4-methylideneheptan-2-yl)sulfanylpentan-2-yl]sulfanylundecan-2-amine
SMILESC=C(CCC)CC(C)(C)SC(C)CC(C)(C)SCCCCCC(C)CCCC(C)(C)NC
InChIInChI=1S/C29H59NS2/c1-12-17-25(3)22-29(9,10)32-26(4)23-28(7,8)31-21-15-13-14-18-24(2)19-16-20-27(5,6)30-11/h24,26,30H,3,12-23H2,1-2,4-11H3
InChIKeyDKCWBQCMLUTIIN-UHFFFAOYSA-N
MW485.93 g/mol
LogP9.90
Rot. Bonds20

About N,2,6-trimethyl-11-[2-methyl-4-(2-methyl-4-methylideneheptan-2-yl)sulfanylpentan-2-yl]sulfanylundecan-2-amine

N,2,6-trimethyl-11-[2-methyl-4-(2-methyl-4-methylideneheptan-2-yl)sulfanylpentan-2-yl]sulfanylundecan-2-amine (PubChem CID 155002156) has the molecular formula C29H59NS2 and a molecular weight of 485.93 g/mol. Its IUPAC name is N,2,6-trimethyl-11-[2-methyl-4-(2-methyl-4-methylideneheptan-2-yl)sulfanylpentan-2-yl]sulfanylundecan-2-amine.

Molecular Properties

Compound NameN,2,6-trimethyl-11-[2-methyl-4-(2-methyl-4-methylideneheptan-2-yl)sulfanylpentan-2-yl]sulfanylundecan-2-amine
PubChem CID155002156
Molecular FormulaC29H59NS2
Molecular Weight485.93 g/mol
Exact Mass485.41
IUPAC NameN,2,6-trimethyl-11-[2-methyl-4-(2-methyl-4-methylideneheptan-2-yl)sulfanylpentan-2-yl]sulfanylundecan-2-amine
SMILESC=C(CCC)CC(C)(C)SC(C)CC(C)(C)SCCCCCC(C)CCCC(C)(C)NC
InChIInChI=1S/C29H59NS2/c1-12-17-25(3)22-29(9,10)32-26(4)23-28(7,8)31-21-15-13-14-18-24(2)19-16-20-27(5,6)30-11/h24,26,30H,3,12-23H2,1-2,4-11H3
InChIKeyDKCWBQCMLUTIIN-UHFFFAOYSA-N
XLogP9.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.93
LogP ≤ 59.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N,2,6-trimethyl-11-[2-methyl-4-(2-methyl-4-methylideneheptan-2-yl)sulfanylpentan-2-yl]sulfanylundecan-2-amine?
The IUPAC name of N,2,6-trimethyl-11-[2-methyl-4-(2-methyl-4-methylideneheptan-2-yl)sulfanylpentan-2-yl]sulfanylundecan-2-amine (CID 155002156) is N,2,6-trimethyl-11-[2-methyl-4-(2-methyl-4-methylideneheptan-2-yl)sulfanylpentan-2-yl]sulfanylundecan-2-amine.
What is the SMILES notation for N,2,6-trimethyl-11-[2-methyl-4-(2-methyl-4-methylideneheptan-2-yl)sulfanylpentan-2-yl]sulfanylundecan-2-amine?
The canonical SMILES for N,2,6-trimethyl-11-[2-methyl-4-(2-methyl-4-methylideneheptan-2-yl)sulfanylpentan-2-yl]sulfanylundecan-2-amine is C=C(CCC)CC(C)(C)SC(C)CC(C)(C)SCCCCCC(C)CCCC(C)(C)NC.
What is the InChIKey of N,2,6-trimethyl-11-[2-methyl-4-(2-methyl-4-methylideneheptan-2-yl)sulfanylpentan-2-yl]sulfanylundecan-2-amine?
The InChIKey is DKCWBQCMLUTIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H59NS2/c1-12-17-25(3)22-29(9,10)32-26(4)23-28(7,8)31-21-15-13-14-18-24(2)19-16-20-27(5,6)30-11/h24,26,30H,3,12-23H2,1-2,4-11H3.
What are the key properties of N,2,6-trimethyl-11-[2-methyl-4-(2-methyl-4-methylideneheptan-2-yl)sulfanylpentan-2-yl]sulfanylundecan-2-amine?
N,2,6-trimethyl-11-[2-methyl-4-(2-methyl-4-methylideneheptan-2-yl)sulfanylpentan-2-yl]sulfanylundecan-2-amine has a molecular weight of 485.93 g/mol, XLogP of 9.90, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,2,6-trimethyl-11-[2-methyl-4-(2-methyl-4-methylideneheptan-2-yl)sulfanylpentan-2-yl]sulfanylundecan-2-amine is sourced from PubChem (CID 155002156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).