4-(4-hepta-3,6-dien-1-yn-3-yl-1-methylcyclohex-3-en-1-yl)-N-methylcyclohepta-1,3,5,6-tetraen-1-amine

C22H25N — CID 123415172

IUPAC4-(4-hepta-3,6-dien-1-yn-3-yl-1-methylcyclohex-3-en-1-yl)-N-methylcyclohepta-1,3,5,6-tetraen-1-amine
SMILESC#CC(=CCC=C)C1=CCC(C)(C2=CC=C(NC)C=C=C2)CC1
InChIInChI=1S/C22H25N/c1-5-7-9-18(6-2)19-14-16-22(3,17-15-19)20-10-8-11-21(23-4)13-12-20/h2,5,9-14,23H,1,7,15-17H2,3-4H3
InChIKeyKFSOREVOPBEWER-UHFFFAOYSA-N
MW303.45 g/mol
LogP4.99
Rot. Bonds5

About 4-(4-hepta-3,6-dien-1-yn-3-yl-1-methylcyclohex-3-en-1-yl)-N-methylcyclohepta-1,3,5,6-tetraen-1-amine

4-(4-hepta-3,6-dien-1-yn-3-yl-1-methylcyclohex-3-en-1-yl)-N-methylcyclohepta-1,3,5,6-tetraen-1-amine (PubChem CID 123415172) has the molecular formula C22H25N and a molecular weight of 303.45 g/mol. Its IUPAC name is 4-(4-hepta-3,6-dien-1-yn-3-yl-1-methylcyclohex-3-en-1-yl)-N-methylcyclohepta-1,3,5,6-tetraen-1-amine.

Molecular Properties

Compound Name4-(4-hepta-3,6-dien-1-yn-3-yl-1-methylcyclohex-3-en-1-yl)-N-methylcyclohepta-1,3,5,6-tetraen-1-amine
PubChem CID123415172
Molecular FormulaC22H25N
Molecular Weight303.45 g/mol
Exact Mass303.20
IUPAC Name4-(4-hepta-3,6-dien-1-yn-3-yl-1-methylcyclohex-3-en-1-yl)-N-methylcyclohepta-1,3,5,6-tetraen-1-amine
SMILESC#CC(=CCC=C)C1=CCC(C)(C2=CC=C(NC)C=C=C2)CC1
InChIInChI=1S/C22H25N/c1-5-7-9-18(6-2)19-14-16-22(3,17-15-19)20-10-8-11-21(23-4)13-12-20/h2,5,9-14,23H,1,7,15-17H2,3-4H3
InChIKeyKFSOREVOPBEWER-UHFFFAOYSA-N
XLogP4.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3E,5E)-9-ethyl-4-(1-ethynylcyclohexyl)-6-methyl-N-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]undeca-1,3,5-trien-2-amine
CID 134293679
4-(3,3-dimethylbutyl)-N-methylcyclohexa-1,5-dien-1-amine
CID 139544301
(3Z)-N,6-dimethyl-5-methylideneundeca-1,3-dien-2-amine;ethane
CID 142239027
(3E)-N-methyl-6-(5-methyl-6-methylidenecyclohexen-1-yl)-4-propan-2-ylhepta-1,3-dien-2-amine
CID 155129175
8-ethyl-N-methylbicyclo[6.5.0]trideca-1(13),9,11-trien-11-amine
CID 156524352
(2E,4E,6E,8E)-1-cyclopropylidene-N,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine;propane
CID 156797808
4-methyl-4-(4-methyl-3-methylidenepentyl)-N-propan-2-ylcyclohexa-1,5-dien-1-amine
CID 166809545
(3E,5E)-6,7-dimethyl-N-[(Z)-2-(3,3,6-trimethyl-2-bicyclo[4.1.0]hept-1-enyl)ethenyl]octa-1,3,5,7-tetraen-3-amine
CID 167112014
(5E,7Z)-9-(2-ethyl-1,3-dimethylcyclopropyl)-N,7,8-trimethylundeca-3,5,7-trien-10-yn-5-amine
CID 167159448
(Z)-3-ethenyl-N,5,5,6,6-pentamethyl-4-methylideneoct-2-en-7-yn-2-amine
CID 167248845
6-ethynyl-4-methyl-3-[(2Z)-5-methyl-3-(5-prop-1-en-2-ylcyclohept-2-yn-1-yl)hexa-2,5-dien-2-yl]-1,2-dihydropyridine
CID 169682787
(2Z,4E,8E)-13-ethenylidene-6,9,11,11,12,15,15-heptamethyl-8-propylidene-N-prop-2-ynylhexadeca-2,4-dien-2-amine
CID 173813211

Frequently Asked Questions

What is the IUPAC name of 4-(4-hepta-3,6-dien-1-yn-3-yl-1-methylcyclohex-3-en-1-yl)-N-methylcyclohepta-1,3,5,6-tetraen-1-amine?
The IUPAC name of 4-(4-hepta-3,6-dien-1-yn-3-yl-1-methylcyclohex-3-en-1-yl)-N-methylcyclohepta-1,3,5,6-tetraen-1-amine (CID 123415172) is 4-(4-hepta-3,6-dien-1-yn-3-yl-1-methylcyclohex-3-en-1-yl)-N-methylcyclohepta-1,3,5,6-tetraen-1-amine.
What is the SMILES notation for 4-(4-hepta-3,6-dien-1-yn-3-yl-1-methylcyclohex-3-en-1-yl)-N-methylcyclohepta-1,3,5,6-tetraen-1-amine?
The canonical SMILES for 4-(4-hepta-3,6-dien-1-yn-3-yl-1-methylcyclohex-3-en-1-yl)-N-methylcyclohepta-1,3,5,6-tetraen-1-amine is C#CC(=CCC=C)C1=CCC(C)(C2=CC=C(NC)C=C=C2)CC1.
What is the InChIKey of 4-(4-hepta-3,6-dien-1-yn-3-yl-1-methylcyclohex-3-en-1-yl)-N-methylcyclohepta-1,3,5,6-tetraen-1-amine?
The InChIKey is KFSOREVOPBEWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N/c1-5-7-9-18(6-2)19-14-16-22(3,17-15-19)20-10-8-11-21(23-4)13-12-20/h2,5,9-14,23H,1,7,15-17H2,3-4H3.
What are the key properties of 4-(4-hepta-3,6-dien-1-yn-3-yl-1-methylcyclohex-3-en-1-yl)-N-methylcyclohepta-1,3,5,6-tetraen-1-amine?
4-(4-hepta-3,6-dien-1-yn-3-yl-1-methylcyclohex-3-en-1-yl)-N-methylcyclohepta-1,3,5,6-tetraen-1-amine has a molecular weight of 303.45 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hepta-3,6-dien-1-yn-3-yl-1-methylcyclohex-3-en-1-yl)-N-methylcyclohepta-1,3,5,6-tetraen-1-amine is sourced from PubChem (CID 123415172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).