3,5-diethyl-1-N-(2-ethylbutyl)-1-N,4-N-dimethyloctane-1,4-diamine;ethane;(3Z,5Z)-3-methylhepta-1,3,5-triene;(1Z,3Z,6E)-2-methyl-6-propan-2-ylsulfanylcycloocta-1,3,6-triene

C42H80N2S — CID 142371830

IUPAC3,5-diethyl-1-N-(2-ethylbutyl)-1-N,4-N-dimethyloctane-1,4-diamine;ethane;(3Z,5Z)-3-methylhepta-1,3,5-triene;(1Z,3Z,6E)-2-methyl-6-propan-2-ylsulfanylcycloocta-1,3,6-triene
SMILESC=C/C(C)=C\C=C/C.CC.CC1=C/C/C=C(/SC(C)C)C/C=C\1.CCCC(CC)C(NC)C(CC)CCN(C)CC(CC)CC
InChIInChI=1S/C20H44N2.C12H18S.C8H12.C2H6/c1-8-13-18(11-4)20(21-6)19(12-5)14-15-22(7)16-17(9-2)10-3;1-10(2)13-12-8-4-6-11(3)7-5-9-12;1-4-6-7-8(3)5-2;1-2/h17-21H,8-16H2,1-7H3;4,6-7,9-10H,5,8H2,1-3H3;4-7H,2H2,1,3H3;1-2H3/b;6-4-,11-7-,12-9+;6-4-,8-7-;
InChIKeyNKXVRGJBFJKKAZ-NKUULQADSA-N
MW645.18 g/mol
LogP13.21
Rot. Bonds18

About 3,5-diethyl-1-N-(2-ethylbutyl)-1-N,4-N-dimethyloctane-1,4-diamine;ethane;(3Z,5Z)-3-methylhepta-1,3,5-triene;(1Z,3Z,6E)-2-methyl-6-propan-2-ylsulfanylcycloocta-1,3,6-triene

3,5-diethyl-1-N-(2-ethylbutyl)-1-N,4-N-dimethyloctane-1,4-diamine;ethane;(3Z,5Z)-3-methylhepta-1,3,5-triene;(1Z,3Z,6E)-2-methyl-6-propan-2-ylsulfanylcycloocta-1,3,6-triene (PubChem CID 142371830) has the molecular formula C42H80N2S and a molecular weight of 645.18 g/mol. Its IUPAC name is 3,5-diethyl-1-N-(2-ethylbutyl)-1-N,4-N-dimethyloctane-1,4-diamine;ethane;(3Z,5Z)-3-methylhepta-1,3,5-triene;(1Z,3Z,6E)-2-methyl-6-propan-2-ylsulfanylcycloocta-1,3,6-triene.

Molecular Properties

Compound Name3,5-diethyl-1-N-(2-ethylbutyl)-1-N,4-N-dimethyloctane-1,4-diamine;ethane;(3Z,5Z)-3-methylhepta-1,3,5-triene;(1Z,3Z,6E)-2-methyl-6-propan-2-ylsulfanylcycloocta-1,3,6-triene
PubChem CID142371830
Molecular FormulaC42H80N2S
Molecular Weight645.18 g/mol
Exact Mass644.60
IUPAC Name3,5-diethyl-1-N-(2-ethylbutyl)-1-N,4-N-dimethyloctane-1,4-diamine;ethane;(3Z,5Z)-3-methylhepta-1,3,5-triene;(1Z,3Z,6E)-2-methyl-6-propan-2-ylsulfanylcycloocta-1,3,6-triene
SMILESC=C/C(C)=C\C=C/C.CC.CC1=C/C/C=C(/SC(C)C)C/C=C\1.CCCC(CC)C(NC)C(CC)CCN(C)CC(CC)CC
InChIInChI=1S/C20H44N2.C12H18S.C8H12.C2H6/c1-8-13-18(11-4)20(21-6)19(12-5)14-15-22(7)16-17(9-2)10-3;1-10(2)13-12-8-4-6-11(3)7-5-9-12;1-4-6-7-8(3)5-2;1-2/h17-21H,8-16H2,1-7H3;4,6-7,9-10H,5,8H2,1-3H3;4-7H,2H2,1,3H3;1-2H3/b;6-4-,11-7-,12-9+;6-4-,8-7-;
InChIKeyNKXVRGJBFJKKAZ-NKUULQADSA-N
XLogP13.21
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.18
LogP ≤ 513.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,5-diethyl-1-N-(2-ethylbutyl)-1-N,4-N-dimethyloctane-1,4-diamine;ethane;(3Z,5Z)-3-methylhepta-1,3,5-triene;(1Z,3Z,6E)-2-methyl-6-propan-2-ylsulfanylcycloocta-1,3,6-triene with MolForge

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Related Compounds

N-[2-(3-methylsulfanyl-1,2,8,9,10,10a-hexahydrobenzo[8]annulen-7-yl)ethyl]propan-2-amine
CID 123952870
(1S)-1-[(10R)-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]thiopyran-10-yl]-N-methylethanamine
CID 129016251
(1R)-1-[(10R)-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]thiopyran-10-yl]-N-methylethanamine
CID 129016252
(1R)-1-[(10S)-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]thiopyran-10-yl]-N-methylethanamine
CID 129016254
7-[(3Z)-4-ethyl-1,1,3-trimethyl-1lambda6-thiacycloocta-1,3,6-trien-1-yl]-N,6-dimethylheptan-2-amine
CID 138599460
5-butan-2-ylcyclohexa-1,3-diene;1-[(4-ethylcyclohexa-1,5-dien-1-yl)methylsulfanyl]-N-propylheptan-3-amine
CID 144115092
N'-(cyclopentylmethyl)-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-(3-methylbutan-2-yl)propane-1,3-diamine
CID 144977070
3-[[ethyl(dimethyl)-lambda4-sulfanyl]methyl]-N-[(2E)-2-ethylpenta-2,4-dienyl]-7-methyl-5-methylideneoct-7-en-1-amine
CID 146516801
1-[4-(5-hexylsulfanyl-2-methylpentyl)cyclohepta-1,3,5-trien-1-yl]-N-methylbutan-2-amine
CID 155000940
(Z,6R)-N-(2,5-dimethylhex-5-enyl)-8-methylsulfanyl-6-propyldec-8-en-2-amine
CID 163457946
5-ethyl-1-[8-ethyl-4,6-dimethyl-3-[(E)-3-(propylamino)prop-1-enyl]-4lambda6-thiaspiro[3.4]octa-2,4,6-trien-2-yl]-2,5-dimethylheptan-3-amine
CID 166713812
N,14-dimethyl-4-methylidene-6-[7-[(E)-oct-2-enyl]sulfanylheptyl]pentadec-14-en-1-amine
CID 167038703

Frequently Asked Questions

What is the IUPAC name of 3,5-diethyl-1-N-(2-ethylbutyl)-1-N,4-N-dimethyloctane-1,4-diamine;ethane;(3Z,5Z)-3-methylhepta-1,3,5-triene;(1Z,3Z,6E)-2-methyl-6-propan-2-ylsulfanylcycloocta-1,3,6-triene?
The IUPAC name of 3,5-diethyl-1-N-(2-ethylbutyl)-1-N,4-N-dimethyloctane-1,4-diamine;ethane;(3Z,5Z)-3-methylhepta-1,3,5-triene;(1Z,3Z,6E)-2-methyl-6-propan-2-ylsulfanylcycloocta-1,3,6-triene (CID 142371830) is 3,5-diethyl-1-N-(2-ethylbutyl)-1-N,4-N-dimethyloctane-1,4-diamine;ethane;(3Z,5Z)-3-methylhepta-1,3,5-triene;(1Z,3Z,6E)-2-methyl-6-propan-2-ylsulfanylcycloocta-1,3,6-triene.
What is the SMILES notation for 3,5-diethyl-1-N-(2-ethylbutyl)-1-N,4-N-dimethyloctane-1,4-diamine;ethane;(3Z,5Z)-3-methylhepta-1,3,5-triene;(1Z,3Z,6E)-2-methyl-6-propan-2-ylsulfanylcycloocta-1,3,6-triene?
The canonical SMILES for 3,5-diethyl-1-N-(2-ethylbutyl)-1-N,4-N-dimethyloctane-1,4-diamine;ethane;(3Z,5Z)-3-methylhepta-1,3,5-triene;(1Z,3Z,6E)-2-methyl-6-propan-2-ylsulfanylcycloocta-1,3,6-triene is C=C/C(C)=C\C=C/C.CC.CC1=C/C/C=C(/SC(C)C)C/C=C\1.CCCC(CC)C(NC)C(CC)CCN(C)CC(CC)CC.
What is the InChIKey of 3,5-diethyl-1-N-(2-ethylbutyl)-1-N,4-N-dimethyloctane-1,4-diamine;ethane;(3Z,5Z)-3-methylhepta-1,3,5-triene;(1Z,3Z,6E)-2-methyl-6-propan-2-ylsulfanylcycloocta-1,3,6-triene?
The InChIKey is NKXVRGJBFJKKAZ-NKUULQADSA-N. The full InChI is InChI=1S/C20H44N2.C12H18S.C8H12.C2H6/c1-8-13-18(11-4)20(21-6)19(12-5)14-15-22(7)16-17(9-2)10-3;1-10(2)13-12-8-4-6-11(3)7-5-9-12;1-4-6-7-8(3)5-2;1-2/h17-21H,8-16H2,1-7H3;4,6-7,9-10H,5,8H2,1-3H3;4-7H,2H2,1,3H3;1-2H3/b;6-4-,11-7-,12-9+;6-4-,8-7-;.
What are the key properties of 3,5-diethyl-1-N-(2-ethylbutyl)-1-N,4-N-dimethyloctane-1,4-diamine;ethane;(3Z,5Z)-3-methylhepta-1,3,5-triene;(1Z,3Z,6E)-2-methyl-6-propan-2-ylsulfanylcycloocta-1,3,6-triene?
3,5-diethyl-1-N-(2-ethylbutyl)-1-N,4-N-dimethyloctane-1,4-diamine;ethane;(3Z,5Z)-3-methylhepta-1,3,5-triene;(1Z,3Z,6E)-2-methyl-6-propan-2-ylsulfanylcycloocta-1,3,6-triene has a molecular weight of 645.18 g/mol, XLogP of 13.21, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethyl-1-N-(2-ethylbutyl)-1-N,4-N-dimethyloctane-1,4-diamine;ethane;(3Z,5Z)-3-methylhepta-1,3,5-triene;(1Z,3Z,6E)-2-methyl-6-propan-2-ylsulfanylcycloocta-1,3,6-triene is sourced from PubChem (CID 142371830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).