6-(1-aminopropyl)-N-[(6Z,10Z)-12-fluoro-4,10-dimethyl-9-propan-2-ylidenedodeca-6,10-dien-4-yl]cyclohepta-1,3,4,6-tetraen-1-amine

C27H41FN2 — CID 134478957

IUPAC6-(1-aminopropyl)-N-[(6Z,10Z)-12-fluoro-4,10-dimethyl-9-propan-2-ylidenedodeca-6,10-dien-4-yl]cyclohepta-1,3,4,6-tetraen-1-amine
SMILESCCCC(C)(C/C=C\CC(=C(C)C)/C(C)=C\CF)NC1=CC=C=CC(C(N)CC)=C1
InChIInChI=1S/C27H41FN2/c1-7-17-27(6,18-12-11-15-25(21(3)4)22(5)16-19-28)30-24-14-10-9-13-23(20-24)26(29)8-2/h10-14,16,20,26,30H,7-8,15,17-19,29H2,1-6H3/b12-11-,22-16-
InChIKeyDITRSWKGNGQYIE-XUNGAJRUSA-N
MW412.64 g/mol
LogP7.00
Rot. Bonds12

About 6-(1-aminopropyl)-N-[(6Z,10Z)-12-fluoro-4,10-dimethyl-9-propan-2-ylidenedodeca-6,10-dien-4-yl]cyclohepta-1,3,4,6-tetraen-1-amine

6-(1-aminopropyl)-N-[(6Z,10Z)-12-fluoro-4,10-dimethyl-9-propan-2-ylidenedodeca-6,10-dien-4-yl]cyclohepta-1,3,4,6-tetraen-1-amine (PubChem CID 134478957) has the molecular formula C27H41FN2 and a molecular weight of 412.64 g/mol. Its IUPAC name is 6-(1-aminopropyl)-N-[(6Z,10Z)-12-fluoro-4,10-dimethyl-9-propan-2-ylidenedodeca-6,10-dien-4-yl]cyclohepta-1,3,4,6-tetraen-1-amine.

Molecular Properties

Compound Name6-(1-aminopropyl)-N-[(6Z,10Z)-12-fluoro-4,10-dimethyl-9-propan-2-ylidenedodeca-6,10-dien-4-yl]cyclohepta-1,3,4,6-tetraen-1-amine
PubChem CID134478957
Molecular FormulaC27H41FN2
Molecular Weight412.64 g/mol
Exact Mass412.33
IUPAC Name6-(1-aminopropyl)-N-[(6Z,10Z)-12-fluoro-4,10-dimethyl-9-propan-2-ylidenedodeca-6,10-dien-4-yl]cyclohepta-1,3,4,6-tetraen-1-amine
SMILESCCCC(C)(C/C=C\CC(=C(C)C)/C(C)=C\CF)NC1=CC=C=CC(C(N)CC)=C1
InChIInChI=1S/C27H41FN2/c1-7-17-27(6,18-12-11-15-25(21(3)4)22(5)16-19-28)30-24-14-10-9-13-23(20-24)26(29)8-2/h10-14,16,20,26,30H,7-8,15,17-19,29H2,1-6H3/b12-11-,22-16-
InChIKeyDITRSWKGNGQYIE-XUNGAJRUSA-N
XLogP7.00
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.64
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(1-aminopropyl)-N-[(6Z,10Z)-12-fluoro-4,10-dimethyl-9-propan-2-ylidenedodeca-6,10-dien-4-yl]cyclohepta-1,3,4,6-tetraen-1-amine with MolForge

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Related Compounds

(4R,6Z,8E)-6-ethyl-8-fluoro-4-methyl-N-[(4Z,6Z)-6-methyl-3-methylideneocta-4,6-dien-2-yl]undeca-1,6,8,10-tetraen-2-amine
CID 88997990
(E)-5-N-[(Z)-2,6-diethyl-2-fluorooct-4-enyl]-2-N,6,6-trimethyl-2-N-[(Z)-2,3,6-trimethyl-5-methylidenedec-3-en-2-yl]hept-4-ene-2,5-diamine
CID 126514707
3-N-[(3E,5E,6E)-5-[(Z)-but-2-enylidene]-10-fluoro-4,10-dimethylundeca-1,3,6-trien-2-yl]-1-N-ethenyl-2-ethylbut-3-ene-1,3-diamine
CID 130285114
(3E,5Z)-6-N-(1-cyclopropylpropyl)-5-fluoro-3-prop-1-en-2-ylhepta-1,3,5-triene-2,6-diamine
CID 134187781
(E,4E)-5-N-[(3E)-4-(5-fluorocyclohepta-1,4,6-trien-1-yl)buta-1,3-dien-2-yl]-4-prop-2-enylidene-2-N,2-N-dipropylhex-2-ene-2,5-diamine
CID 142190245
ethane;(3R,5E)-1,1,1-trifluoro-3,5-dimethyl-N-propan-2-ylocta-5,7-dien-3-amine
CID 142543512
3-fluoro-4-N,3-bis(2-methylpropyl)cyclohexa-1,5-diene-1,4-diamine
CID 152025024
4-N,4-dibutyl-3-fluorocyclohexa-1,5-diene-1,4-diamine
CID 154352198
1-[3-(1-aminoethenyl)-2-ethylcyclohepta-1,3,6-trien-1-yl]-N-(3-fluoropropyl)propan-2-amine
CID 166750191
N-[1-[5-[(1E)-2-fluorobuta-1,3-dienyl]-1,2,6-trimethyl-3,4-dihydro-2H-pyridin-3-yl]ethenyl]-2-methylpentan-3-amine
CID 166894940
(1Z)-3-N-[(2Z,8Z,10E)-10,12-difluoro-7-methyl-4-methylidenedodeca-2,8,10-trien-2-yl]-2-methylbuta-1,3-diene-1,3-diamine
CID 167081314
(E)-2-N-[1-(4,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)ethyl]-1-N-[(3Z)-5-methylidenenona-1,3-dien-4-yl]prop-1-ene-1,2-diamine
CID 167146945

Frequently Asked Questions

What is the IUPAC name of 6-(1-aminopropyl)-N-[(6Z,10Z)-12-fluoro-4,10-dimethyl-9-propan-2-ylidenedodeca-6,10-dien-4-yl]cyclohepta-1,3,4,6-tetraen-1-amine?
The IUPAC name of 6-(1-aminopropyl)-N-[(6Z,10Z)-12-fluoro-4,10-dimethyl-9-propan-2-ylidenedodeca-6,10-dien-4-yl]cyclohepta-1,3,4,6-tetraen-1-amine (CID 134478957) is 6-(1-aminopropyl)-N-[(6Z,10Z)-12-fluoro-4,10-dimethyl-9-propan-2-ylidenedodeca-6,10-dien-4-yl]cyclohepta-1,3,4,6-tetraen-1-amine.
What is the SMILES notation for 6-(1-aminopropyl)-N-[(6Z,10Z)-12-fluoro-4,10-dimethyl-9-propan-2-ylidenedodeca-6,10-dien-4-yl]cyclohepta-1,3,4,6-tetraen-1-amine?
The canonical SMILES for 6-(1-aminopropyl)-N-[(6Z,10Z)-12-fluoro-4,10-dimethyl-9-propan-2-ylidenedodeca-6,10-dien-4-yl]cyclohepta-1,3,4,6-tetraen-1-amine is CCCC(C)(C/C=C\CC(=C(C)C)/C(C)=C\CF)NC1=CC=C=CC(C(N)CC)=C1.
What is the InChIKey of 6-(1-aminopropyl)-N-[(6Z,10Z)-12-fluoro-4,10-dimethyl-9-propan-2-ylidenedodeca-6,10-dien-4-yl]cyclohepta-1,3,4,6-tetraen-1-amine?
The InChIKey is DITRSWKGNGQYIE-XUNGAJRUSA-N. The full InChI is InChI=1S/C27H41FN2/c1-7-17-27(6,18-12-11-15-25(21(3)4)22(5)16-19-28)30-24-14-10-9-13-23(20-24)26(29)8-2/h10-14,16,20,26,30H,7-8,15,17-19,29H2,1-6H3/b12-11-,22-16-.
What are the key properties of 6-(1-aminopropyl)-N-[(6Z,10Z)-12-fluoro-4,10-dimethyl-9-propan-2-ylidenedodeca-6,10-dien-4-yl]cyclohepta-1,3,4,6-tetraen-1-amine?
6-(1-aminopropyl)-N-[(6Z,10Z)-12-fluoro-4,10-dimethyl-9-propan-2-ylidenedodeca-6,10-dien-4-yl]cyclohepta-1,3,4,6-tetraen-1-amine has a molecular weight of 412.64 g/mol, XLogP of 7.00, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-aminopropyl)-N-[(6Z,10Z)-12-fluoro-4,10-dimethyl-9-propan-2-ylidenedodeca-6,10-dien-4-yl]cyclohepta-1,3,4,6-tetraen-1-amine is sourced from PubChem (CID 134478957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).