N-tert-butyl-6-ethyl-4-[[[(2Z)-hexa-2,5-dien-2-yl]-methyl-λ4-sulfanylidene]methyl]nonan-1-amine

C23H45NS — CID 123679987

IUPACN-tert-butyl-6-ethyl-4-[[[(2Z)-hexa-2,5-dien-2-yl]-methyl-λ4-sulfanylidene]methyl]nonan-1-amine
SMILESC=CC/C=C(/C)S(C)=CC(CCCNC(C)(C)C)CC(CC)CCC
InChIInChI=1S/C23H45NS/c1-9-12-15-20(4)25(8)19-22(18-21(11-3)14-10-2)16-13-17-24-23(5,6)7/h9,15,19,21-22,24H,1,10-14,16-18H2,2-8H3/b20-15-
InChIKeyMRDUDVPZQDDONB-HKWRFOASSA-N
MW367.69 g/mol
LogP7.17
Rot. Bonds13

About N-tert-butyl-6-ethyl-4-[[[(2Z)-hexa-2,5-dien-2-yl]-methyl-λ4-sulfanylidene]methyl]nonan-1-amine

N-tert-butyl-6-ethyl-4-[[[(2Z)-hexa-2,5-dien-2-yl]-methyl-λ4-sulfanylidene]methyl]nonan-1-amine (PubChem CID 123679987) has the molecular formula C23H45NS and a molecular weight of 367.69 g/mol. Its IUPAC name is N-tert-butyl-6-ethyl-4-[[[(2Z)-hexa-2,5-dien-2-yl]-methyl-λ4-sulfanylidene]methyl]nonan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-6-ethyl-4-[[[(2Z)-hexa-2,5-dien-2-yl]-methyl-λ4-sulfanylidene]methyl]nonan-1-amine
PubChem CID123679987
Molecular FormulaC23H45NS
Molecular Weight367.69 g/mol
Exact Mass367.33
IUPAC NameN-tert-butyl-6-ethyl-4-[[[(2Z)-hexa-2,5-dien-2-yl]-methyl-λ4-sulfanylidene]methyl]nonan-1-amine
SMILESC=CC/C=C(/C)S(C)=CC(CCCNC(C)(C)C)CC(CC)CCC
InChIInChI=1S/C23H45NS/c1-9-12-15-20(4)25(8)19-22(18-21(11-3)14-10-2)16-13-17-24-23(5,6)7/h9,15,19,21-22,24H,1,10-14,16-18H2,2-8H3/b20-15-
InChIKeyMRDUDVPZQDDONB-HKWRFOASSA-N
XLogP7.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.69
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-tert-butyl-6-ethyl-4-[[[(2Z)-hexa-2,5-dien-2-yl]-methyl-λ4-sulfanylidene]methyl]nonan-1-amine with MolForge

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Related Compounds

6-cyclohexyl-6-ethenyl-3-methylsulfanyl-2,3-dihydro-1H-pyridine
CID 123173450
4-ethenyl-2-ethyl-N,8-dimethyl-9-methylsulfanyldodecan-1-amine
CID 123309984
7-methyl-6-[[(Z)-5-methyl-3-propylnon-7-enyl]amino]octa-1,2-diene-3-thiol
CID 132018852
(Z,5R)-N-[(2S)-1-cyclohexylpropan-2-yl]-2-methyl-5-methylsulfinylhex-3-en-1-amine
CID 145590068
3-[[ethyl(dimethyl)-lambda4-sulfanyl]methyl]-N-[(2E)-2-ethylpenta-2,4-dienyl]-7-methyl-5-methylideneoct-7-en-1-amine
CID 146516801
N-[3-(3,5-dimethyl-6-methylsulfanylcyclohex-3-en-1-yl)propyl]pentan-2-amine
CID 146635349
(Z,6R)-N-(2,5-dimethylhex-5-enyl)-8-methylsulfanyl-6-propyldec-8-en-2-amine
CID 163457946
N,14-dimethyl-4-methylidene-6-[7-[(E)-oct-2-enyl]sulfanylheptyl]pentadec-14-en-1-amine
CID 167038703
(Z)-4-methyl-N-[2-methyl-1-[2-[(Z)-2-methylidenehex-4-enyl]-3,4-dihydro-2H-thiopyran-3-yl]propyl]pent-2-en-1-amine
CID 167159444
(E)-2-[5-(methylamino)pentyl]heptadec-3-ene-1-thiol
CID 163385089

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-6-ethyl-4-[[[(2Z)-hexa-2,5-dien-2-yl]-methyl-λ4-sulfanylidene]methyl]nonan-1-amine?
The IUPAC name of N-tert-butyl-6-ethyl-4-[[[(2Z)-hexa-2,5-dien-2-yl]-methyl-λ4-sulfanylidene]methyl]nonan-1-amine (CID 123679987) is N-tert-butyl-6-ethyl-4-[[[(2Z)-hexa-2,5-dien-2-yl]-methyl-λ4-sulfanylidene]methyl]nonan-1-amine.
What is the SMILES notation for N-tert-butyl-6-ethyl-4-[[[(2Z)-hexa-2,5-dien-2-yl]-methyl-λ4-sulfanylidene]methyl]nonan-1-amine?
The canonical SMILES for N-tert-butyl-6-ethyl-4-[[[(2Z)-hexa-2,5-dien-2-yl]-methyl-λ4-sulfanylidene]methyl]nonan-1-amine is C=CC/C=C(/C)S(C)=CC(CCCNC(C)(C)C)CC(CC)CCC.
What is the InChIKey of N-tert-butyl-6-ethyl-4-[[[(2Z)-hexa-2,5-dien-2-yl]-methyl-λ4-sulfanylidene]methyl]nonan-1-amine?
The InChIKey is MRDUDVPZQDDONB-HKWRFOASSA-N. The full InChI is InChI=1S/C23H45NS/c1-9-12-15-20(4)25(8)19-22(18-21(11-3)14-10-2)16-13-17-24-23(5,6)7/h9,15,19,21-22,24H,1,10-14,16-18H2,2-8H3/b20-15-.
What are the key properties of N-tert-butyl-6-ethyl-4-[[[(2Z)-hexa-2,5-dien-2-yl]-methyl-λ4-sulfanylidene]methyl]nonan-1-amine?
N-tert-butyl-6-ethyl-4-[[[(2Z)-hexa-2,5-dien-2-yl]-methyl-λ4-sulfanylidene]methyl]nonan-1-amine has a molecular weight of 367.69 g/mol, XLogP of 7.17, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-6-ethyl-4-[[[(2Z)-hexa-2,5-dien-2-yl]-methyl-λ4-sulfanylidene]methyl]nonan-1-amine is sourced from PubChem (CID 123679987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).