12,18-dipropyl-18-aza-12-azoniaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-1,3,5,7,9,11,13(29),14,16,19(28),20,22,24,26-tetradecaene tetrafluoroborate

C33H29BF4N2 — CID 139248414

IUPAC12,18-dipropyl-18-aza-12-azoniaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-1,3,5,7,9,11,13(29),14,16,19(28),20,22,24,26-tetradecaene tetrafluoroborate
SMILESCCCN1c2ccc3ccccc3c2-c2c3c1cccc3[n+](CCC)c1ccc3ccccc3c21.F[B-](F)(F)F
InChIInChI=1S/C33H29N2.BF4/c1-3-20-34-26-14-9-15-27-32(26)33(30-24-12-7-5-10-22(24)16-18-28(30)34)31-25-13-8-6-11-23(25)17-19-29(31)35(27)21-4-2;2-1(3,4)5/h5-19H,3-4,20-21H2,1-2H3;/q+1;-1
InChIKeyULAWXGXSPRJDRO-UHFFFAOYSA-N
MW540.41 g/mol
LogP9.83
Rot. Bonds4

About 12,18-dipropyl-18-aza-12-azoniaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-1,3,5,7,9,11,13(29),14,16,19(28),20,22,24,26-tetradecaene tetrafluoroborate

12,18-dipropyl-18-aza-12-azoniaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-1,3,5,7,9,11,13(29),14,16,19(28),20,22,24,26-tetradecaene tetrafluoroborate (PubChem CID 139248414) has the molecular formula C33H29BF4N2 and a molecular weight of 540.41 g/mol. Its IUPAC name is 12,18-dipropyl-18-aza-12-azoniaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-1,3,5,7,9,11,13(29),14,16,19(28),20,22,24,26-tetradecaene tetrafluoroborate.

Molecular Properties

Compound Name12,18-dipropyl-18-aza-12-azoniaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-1,3,5,7,9,11,13(29),14,16,19(28),20,22,24,26-tetradecaene tetrafluoroborate
PubChem CID139248414
Molecular FormulaC33H29BF4N2
Molecular Weight540.41 g/mol
Exact Mass540.24
IUPAC Name12,18-dipropyl-18-aza-12-azoniaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-1,3,5,7,9,11,13(29),14,16,19(28),20,22,24,26-tetradecaene tetrafluoroborate
SMILESCCCN1c2ccc3ccccc3c2-c2c3c1cccc3[n+](CCC)c1ccc3ccccc3c21.F[B-](F)(F)F
InChIInChI=1S/C33H29N2.BF4/c1-3-20-34-26-14-9-15-27-32(26)33(30-24-12-7-5-10-22(24)16-18-28(30)34)31-25-13-8-6-11-23(25)17-19-29(31)35(27)21-4-2;2-1(3,4)5/h5-19H,3-4,20-21H2,1-2H3;/q+1;-1
InChIKeyULAWXGXSPRJDRO-UHFFFAOYSA-N
XLogP9.83
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.41
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 12,18-dipropyl-18-aza-12-azoniaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-1,3,5,7,9,11,13(29),14,16,19(28),20,22,24,26-tetradecaene tetrafluoroborate with MolForge

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Related Compounds

14,16-dibromo-12,18-dihexyl-18-aza-12-azoniaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12,14,16,19(28),20,22,24,26-tetradecaene
CID 177471190
13-hexyl-2-phenyl-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
CID 102026637
1-ethyl-3-[1-[2-(3-ethylbenzimidazol-3-ium-1-yl)naphthalen-1-yl]naphthalen-2-yl]benzimidazol-1-ium
CID 102508480
3-[3,19-dimethoxy-14-[3-(methylamino)propyl]-8-aza-14-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-8-yl]-N-methylpropan-1-amine
CID 123839384
12-hexyl-12-azoniaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-1(27),2(11),3(8),4,6,9,12,14,16(28),17,19,21,23,25-tetradecaene
CID 102026640
3-butyl-1,1-dimethyl-2-[3-(1-propylquinolin-1-ium-2-yl)prop-2-enylidene]benzo[e]indole
CID 72646272
(2Z)-3-ethyl-2-[(1-propylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 15996482
13-chloro-12,14-dimethyl-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 102113073
18-methyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.022,27]heptacosa-1(19),2,4,6,8(17),9,11,13,15,20,22,24,26-tridecaene
CID 58185016
3-hexyl-2-[(E)-(3-hexyl-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene)methyl]benzo[g][1,3]benzoxazol-3-ium
CID 58058255
3,4-diphenyl-2-propylisoquinolin-2-ium
CID 102290704
2-propylisoquinoline-1-thione
CID 13298658

Frequently Asked Questions

What is the IUPAC name of 12,18-dipropyl-18-aza-12-azoniaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-1,3,5,7,9,11,13(29),14,16,19(28),20,22,24,26-tetradecaene tetrafluoroborate?
The IUPAC name of 12,18-dipropyl-18-aza-12-azoniaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-1,3,5,7,9,11,13(29),14,16,19(28),20,22,24,26-tetradecaene tetrafluoroborate (CID 139248414) is 12,18-dipropyl-18-aza-12-azoniaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-1,3,5,7,9,11,13(29),14,16,19(28),20,22,24,26-tetradecaene tetrafluoroborate.
What is the SMILES notation for 12,18-dipropyl-18-aza-12-azoniaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-1,3,5,7,9,11,13(29),14,16,19(28),20,22,24,26-tetradecaene tetrafluoroborate?
The canonical SMILES for 12,18-dipropyl-18-aza-12-azoniaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-1,3,5,7,9,11,13(29),14,16,19(28),20,22,24,26-tetradecaene tetrafluoroborate is CCCN1c2ccc3ccccc3c2-c2c3c1cccc3[n+](CCC)c1ccc3ccccc3c21.F[B-](F)(F)F.
What is the InChIKey of 12,18-dipropyl-18-aza-12-azoniaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-1,3,5,7,9,11,13(29),14,16,19(28),20,22,24,26-tetradecaene tetrafluoroborate?
The InChIKey is ULAWXGXSPRJDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N2.BF4/c1-3-20-34-26-14-9-15-27-32(26)33(30-24-12-7-5-10-22(24)16-18-28(30)34)31-25-13-8-6-11-23(25)17-19-29(31)35(27)21-4-2;2-1(3,4)5/h5-19H,3-4,20-21H2,1-2H3;/q+1;-1.
What are the key properties of 12,18-dipropyl-18-aza-12-azoniaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-1,3,5,7,9,11,13(29),14,16,19(28),20,22,24,26-tetradecaene tetrafluoroborate?
12,18-dipropyl-18-aza-12-azoniaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-1,3,5,7,9,11,13(29),14,16,19(28),20,22,24,26-tetradecaene tetrafluoroborate has a molecular weight of 540.41 g/mol, XLogP of 9.83, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12,18-dipropyl-18-aza-12-azoniaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-1,3,5,7,9,11,13(29),14,16,19(28),20,22,24,26-tetradecaene tetrafluoroborate is sourced from PubChem (CID 139248414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).