butan-2-yl-[(3Z,5E,7E)-2,5,8,9-tetramethyl-6-propan-2-yldeca-3,5,7-trien-3-yl]diazene

C21H38N2 — CID 163389680

IUPACbutan-2-yl-[(3Z,5E,7E)-2,5,8,9-tetramethyl-6-propan-2-yldeca-3,5,7-trien-3-yl]diazene
SMILESCCC(C)/N=N/C(=C\C(C)=C(\C=C(/C)C(C)C)C(C)C)C(C)C
InChIInChI=1S/C21H38N2/c1-11-19(10)22-23-21(16(6)7)13-18(9)20(15(4)5)12-17(8)14(2)3/h12-16,19H,11H2,1-10H3/b17-12+,20-18-,21-13-,23-22+
InChIKeyYWRKFWNPTBWTKD-XBGVEQLISA-N
MW318.55 g/mol
LogP7.35
Rot. Bonds8

About butan-2-yl-[(3Z,5E,7E)-2,5,8,9-tetramethyl-6-propan-2-yldeca-3,5,7-trien-3-yl]diazene

butan-2-yl-[(3Z,5E,7E)-2,5,8,9-tetramethyl-6-propan-2-yldeca-3,5,7-trien-3-yl]diazene (PubChem CID 163389680) has the molecular formula C21H38N2 and a molecular weight of 318.55 g/mol. Its IUPAC name is butan-2-yl-[(3Z,5E,7E)-2,5,8,9-tetramethyl-6-propan-2-yldeca-3,5,7-trien-3-yl]diazene.

Molecular Properties

Compound Namebutan-2-yl-[(3Z,5E,7E)-2,5,8,9-tetramethyl-6-propan-2-yldeca-3,5,7-trien-3-yl]diazene
PubChem CID163389680
Molecular FormulaC21H38N2
Molecular Weight318.55 g/mol
Exact Mass318.30
IUPAC Namebutan-2-yl-[(3Z,5E,7E)-2,5,8,9-tetramethyl-6-propan-2-yldeca-3,5,7-trien-3-yl]diazene
SMILESCCC(C)/N=N/C(=C\C(C)=C(\C=C(/C)C(C)C)C(C)C)C(C)C
InChIInChI=1S/C21H38N2/c1-11-19(10)22-23-21(16(6)7)13-18(9)20(15(4)5)12-17(8)14(2)3/h12-16,19H,11H2,1-10H3/b17-12+,20-18-,21-13-,23-22+
InChIKeyYWRKFWNPTBWTKD-XBGVEQLISA-N
XLogP7.35
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.55
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethyl-7-propan-2-yl-3H-diazepine
CID 45096244
5,7-dimethyl-3-propan-2-yl-3H-diazepine
CID 45096252
3,7-Diethyl-5-methyl-1,2(4H)-diazepine
CID 557158
Carbanide;bis(1,3-di(propan-2-yl)benzene-2-ide);methyl(prop-1-en-2-yl)diazene;palladium
CID 88033271
ethenyl-[(2Z)-3-propan-2-ylpenta-2,4-dien-2-yl]diazene
CID 134185786
(3E,4Z)-3-(3-methylbutylidene)-4-prop-2-enylidenepyridazine
CID 139378881
[(2E,4E,6Z)-3,4-bis(ethenyl)-5-methylnona-2,4,6,8-tetraen-2-yl]-ethenyldiazene
CID 167096816
methyl-[(Z)-2-methyl-5-methylidenehept-3-en-3-yl]diazene
CID 169667913
[(Z)-2,6-dimethyl-5-methylidenehept-3-en-3-yl]-methyldiazene
CID 169667917
(4R)-4-ethyl-6-pent-2-en-2-yl-3,4-dihydropyridazine
CID 173750775
[(3Z)-2,5-dimethylhexa-3,5-dien-3-yl]-methyldiazene;ethane
CID 178007898
[(3Z)-2,5-dimethylhexa-3,5-dien-3-yl]-methyldiazene
CID 178007899

Frequently Asked Questions

What is the IUPAC name of butan-2-yl-[(3Z,5E,7E)-2,5,8,9-tetramethyl-6-propan-2-yldeca-3,5,7-trien-3-yl]diazene?
The IUPAC name of butan-2-yl-[(3Z,5E,7E)-2,5,8,9-tetramethyl-6-propan-2-yldeca-3,5,7-trien-3-yl]diazene (CID 163389680) is butan-2-yl-[(3Z,5E,7E)-2,5,8,9-tetramethyl-6-propan-2-yldeca-3,5,7-trien-3-yl]diazene.
What is the SMILES notation for butan-2-yl-[(3Z,5E,7E)-2,5,8,9-tetramethyl-6-propan-2-yldeca-3,5,7-trien-3-yl]diazene?
The canonical SMILES for butan-2-yl-[(3Z,5E,7E)-2,5,8,9-tetramethyl-6-propan-2-yldeca-3,5,7-trien-3-yl]diazene is CCC(C)/N=N/C(=C\C(C)=C(\C=C(/C)C(C)C)C(C)C)C(C)C.
What is the InChIKey of butan-2-yl-[(3Z,5E,7E)-2,5,8,9-tetramethyl-6-propan-2-yldeca-3,5,7-trien-3-yl]diazene?
The InChIKey is YWRKFWNPTBWTKD-XBGVEQLISA-N. The full InChI is InChI=1S/C21H38N2/c1-11-19(10)22-23-21(16(6)7)13-18(9)20(15(4)5)12-17(8)14(2)3/h12-16,19H,11H2,1-10H3/b17-12+,20-18-,21-13-,23-22+.
What are the key properties of butan-2-yl-[(3Z,5E,7E)-2,5,8,9-tetramethyl-6-propan-2-yldeca-3,5,7-trien-3-yl]diazene?
butan-2-yl-[(3Z,5E,7E)-2,5,8,9-tetramethyl-6-propan-2-yldeca-3,5,7-trien-3-yl]diazene has a molecular weight of 318.55 g/mol, XLogP of 7.35, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl-[(3Z,5E,7E)-2,5,8,9-tetramethyl-6-propan-2-yldeca-3,5,7-trien-3-yl]diazene is sourced from PubChem (CID 163389680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).