(12Z)-3-but-1-enyl-12-ethylidene-7-fluoro-2,9,9-trimethyl-10-propan-2-yl-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),6,8(16),10,13-pentaene

C27H35FN+ — CID 164913551

IUPAC(12Z)-3-but-1-enyl-12-ethylidene-7-fluoro-2,9,9-trimethyl-10-propan-2-yl-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),6,8(16),10,13-pentaene
SMILESC/C=c1/cc[n+]2c3c1=C(C(C)C)C(C)(C)C1=C3C(CC=C1F)C(C=CCC)C2C
InChIInChI=1S/C27H35FN/c1-8-10-11-19-17(5)29-15-14-18(9-2)22-24(16(3)4)27(6,7)25-21(28)13-12-20(19)23(25)26(22)29/h9-11,13-17,19-20H,8,12H2,1-7H3/q+1/b11-10?,18-9-
InChIKeySMTYYRYTAXXCLY-LBSVIZRASA-N
MW392.58 g/mol
LogP5.40
Rot. Bonds3

About (12Z)-3-but-1-enyl-12-ethylidene-7-fluoro-2,9,9-trimethyl-10-propan-2-yl-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),6,8(16),10,13-pentaene

(12Z)-3-but-1-enyl-12-ethylidene-7-fluoro-2,9,9-trimethyl-10-propan-2-yl-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),6,8(16),10,13-pentaene (PubChem CID 164913551) has the molecular formula C27H35FN+ and a molecular weight of 392.58 g/mol. Its IUPAC name is (12Z)-3-but-1-enyl-12-ethylidene-7-fluoro-2,9,9-trimethyl-10-propan-2-yl-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),6,8(16),10,13-pentaene.

Molecular Properties

Compound Name(12Z)-3-but-1-enyl-12-ethylidene-7-fluoro-2,9,9-trimethyl-10-propan-2-yl-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),6,8(16),10,13-pentaene
PubChem CID164913551
Molecular FormulaC27H35FN+
Molecular Weight392.58 g/mol
Exact Mass392.27
IUPAC Name(12Z)-3-but-1-enyl-12-ethylidene-7-fluoro-2,9,9-trimethyl-10-propan-2-yl-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),6,8(16),10,13-pentaene
SMILESC/C=c1/cc[n+]2c3c1=C(C(C)C)C(C)(C)C1=C3C(CC=C1F)C(C=CCC)C2C
InChIInChI=1S/C27H35FN/c1-8-10-11-19-17(5)29-15-14-18(9-2)22-24(16(3)4)27(6,7)25-21(28)13-12-20(19)23(25)26(22)29/h9-11,13-17,19-20H,8,12H2,1-7H3/q+1/b11-10?,18-9-
InChIKeySMTYYRYTAXXCLY-LBSVIZRASA-N
XLogP5.40
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (12Z)-3-but-1-enyl-12-ethylidene-7-fluoro-2,9,9-trimethyl-10-propan-2-yl-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),6,8(16),10,13-pentaene with MolForge

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Related Compounds

(4Z)-10-(1-but-1-enyl-2-ethylcyclopropyl)-4-ethylidene-7-fluoro-5,6,6-trimethyl-9,10-dihydrobenzo[h]quinoline
CID 144427813
7-Fluoro-10-(3-fluorohept-4-en-3-yl)-5,6,6-trimethyl-4-propan-2-ylidene-9,10-dihydrobenzo[h]quinoline
CID 144825847
(2Z,8E)-4-ethenyl-3,4-diethyl-2-ethylidene-8-(fluoromethylidene)-3-methyl-1,9-dimethylidenequinolizin-5-ium
CID 145678604
3-(1-But-1-enyl-2-ethylcyclopropyl)-6-fluoro-8,8,10,10-tetramethyl-15-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,9(16),11,13-hexaene
CID 155300341
(4Z)-10-(1-but-1-enyl-2-ethylcyclopropyl)-4-ethylidene-7-fluoro-5,6,6,8-tetramethyl-9,10-dihydrobenzo[h]quinoline
CID 156706395
3-But-2-enyl-6-fluoro-8,8,10,10-tetramethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,9(17),12,14-hexaene
CID 166881024
3-Ethyl-6-fluoro-2,4,5,8,8,10,10-heptamethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,6,9(17),12,14-hexaene
CID 166881050
10-Butan-2-yl-7-fluoro-5,6,6-trimethyl-4-propan-2-ylidene-9,10-dihydrobenzo[h]quinoline
CID 167118987
7-Fluoro-10-(3-fluorohex-4-en-3-yl)-5,6,6-trimethyl-4-propan-2-ylidene-9,10-dihydrobenzo[h]quinoline
CID 142512915
2-[4-(4-fluoro-3,5-dimethylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]-3-prop-2-enyl-4,8-dihydro-3H-pyrido[1,2-a]pyrimidine
CID 143345320
7-Fluoro-5,6,6-trimethyl-10-(3-methylhept-4-en-3-yl)-4-propan-2-ylidene-9,10-dihydrobenzo[h]quinoline
CID 145082629
7-Fluoro-5,6,6-trimethyl-10-(3-methylhex-4-en-3-yl)-4-propan-2-ylidene-9,10-dihydrobenzo[h]quinoline
CID 156646889

Frequently Asked Questions

What is the IUPAC name of (12Z)-3-but-1-enyl-12-ethylidene-7-fluoro-2,9,9-trimethyl-10-propan-2-yl-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),6,8(16),10,13-pentaene?
The IUPAC name of (12Z)-3-but-1-enyl-12-ethylidene-7-fluoro-2,9,9-trimethyl-10-propan-2-yl-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),6,8(16),10,13-pentaene (CID 164913551) is (12Z)-3-but-1-enyl-12-ethylidene-7-fluoro-2,9,9-trimethyl-10-propan-2-yl-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),6,8(16),10,13-pentaene.
What is the SMILES notation for (12Z)-3-but-1-enyl-12-ethylidene-7-fluoro-2,9,9-trimethyl-10-propan-2-yl-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),6,8(16),10,13-pentaene?
The canonical SMILES for (12Z)-3-but-1-enyl-12-ethylidene-7-fluoro-2,9,9-trimethyl-10-propan-2-yl-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),6,8(16),10,13-pentaene is C/C=c1/cc[n+]2c3c1=C(C(C)C)C(C)(C)C1=C3C(CC=C1F)C(C=CCC)C2C.
What is the InChIKey of (12Z)-3-but-1-enyl-12-ethylidene-7-fluoro-2,9,9-trimethyl-10-propan-2-yl-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),6,8(16),10,13-pentaene?
The InChIKey is SMTYYRYTAXXCLY-LBSVIZRASA-N. The full InChI is InChI=1S/C27H35FN/c1-8-10-11-19-17(5)29-15-14-18(9-2)22-24(16(3)4)27(6,7)25-21(28)13-12-20(19)23(25)26(22)29/h9-11,13-17,19-20H,8,12H2,1-7H3/q+1/b11-10?,18-9-.
What are the key properties of (12Z)-3-but-1-enyl-12-ethylidene-7-fluoro-2,9,9-trimethyl-10-propan-2-yl-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),6,8(16),10,13-pentaene?
(12Z)-3-but-1-enyl-12-ethylidene-7-fluoro-2,9,9-trimethyl-10-propan-2-yl-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),6,8(16),10,13-pentaene has a molecular weight of 392.58 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z)-3-but-1-enyl-12-ethylidene-7-fluoro-2,9,9-trimethyl-10-propan-2-yl-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),6,8(16),10,13-pentaene is sourced from PubChem (CID 164913551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).