(1Z,3Z,5Z)-4-(7-tert-butyl-27-methyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10(15),11,13,19,21,23,25(30),26,28-dodecaen-12-yl)-N,N,3-trimethylhepta-1,3,5-trien-1-amine

C43H51N3+2 — CID 175620559

IUPAC(1Z,3Z,5Z)-4-(7-tert-butyl-27-methyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10(15),11,13,19,21,23,25(30),26,28-dodecaen-12-yl)-N,N,3-trimethylhepta-1,3,5-trien-1-amine
SMILESC/C=C\C(=C(C)\C=C/N(C)C)c1ccc2c(c1)-c1cc(C(C)(C)C)cc[n+]1CCC1C(CC2)c2ccccc2-c2cc(C)cc[n+]21
InChIInChI=1S/C43H51N3/c1-9-12-35(31(3)20-23-44(7)8)33-16-15-32-17-18-38-36-13-10-11-14-37(36)42-27-30(2)19-26-46(42)40(38)22-25-45-24-21-34(43(4,5)6)29-41(45)39(32)28-33/h9-16,19-21,23-24,26-29,38,40H,17-18,22,25H2,1-8H3/q+2/b12-9-,23-20-,35-31-
InChIKeySVVHOXQYOYLGJS-YEPNBHTASA-N
MW609.90 g/mol
LogP9.30
Rot. Bonds4

About (1Z,3Z,5Z)-4-(7-tert-butyl-27-methyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10(15),11,13,19,21,23,25(30),26,28-dodecaen-12-yl)-N,N,3-trimethylhepta-1,3,5-trien-1-amine

(1Z,3Z,5Z)-4-(7-tert-butyl-27-methyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10(15),11,13,19,21,23,25(30),26,28-dodecaen-12-yl)-N,N,3-trimethylhepta-1,3,5-trien-1-amine (PubChem CID 175620559) has the molecular formula C43H51N3+2 and a molecular weight of 609.90 g/mol. Its IUPAC name is (1Z,3Z,5Z)-4-(7-tert-butyl-27-methyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10(15),11,13,19,21,23,25(30),26,28-dodecaen-12-yl)-N,N,3-trimethylhepta-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1Z,3Z,5Z)-4-(7-tert-butyl-27-methyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10(15),11,13,19,21,23,25(30),26,28-dodecaen-12-yl)-N,N,3-trimethylhepta-1,3,5-trien-1-amine
PubChem CID175620559
Molecular FormulaC43H51N3+2
Molecular Weight609.90 g/mol
Exact Mass609.41
IUPAC Name(1Z,3Z,5Z)-4-(7-tert-butyl-27-methyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10(15),11,13,19,21,23,25(30),26,28-dodecaen-12-yl)-N,N,3-trimethylhepta-1,3,5-trien-1-amine
SMILESC/C=C\C(=C(C)\C=C/N(C)C)c1ccc2c(c1)-c1cc(C(C)(C)C)cc[n+]1CCC1C(CC2)c2ccccc2-c2cc(C)cc[n+]21
InChIInChI=1S/C43H51N3/c1-9-12-35(31(3)20-23-44(7)8)33-16-15-32-17-18-38-36-13-10-11-14-37(36)42-27-30(2)19-26-46(42)40(38)22-25-45-24-21-34(43(4,5)6)29-41(45)39(32)28-33/h9-16,19-21,23-24,26-29,38,40H,17-18,22,25H2,1-8H3/q+2/b12-9-,23-20-,35-31-
InChIKeySVVHOXQYOYLGJS-YEPNBHTASA-N
XLogP9.30
TPSA11.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.90
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1Z,3Z,5Z)-4-(7-tert-butyl-27-methyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10(15),11,13,19,21,23,25(30),26,28-dodecaen-12-yl)-N,N,3-trimethylhepta-1,3,5-trien-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1Z,3Z,5Z)-4-(7-tert-butyl-27-methyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10(15),11,13,19,21,23,25(30),26,28-dodecaen-12-yl)-N,N,3-trimethylhepta-1,3,5-trien-1-amine?
The IUPAC name of (1Z,3Z,5Z)-4-(7-tert-butyl-27-methyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10(15),11,13,19,21,23,25(30),26,28-dodecaen-12-yl)-N,N,3-trimethylhepta-1,3,5-trien-1-amine (CID 175620559) is (1Z,3Z,5Z)-4-(7-tert-butyl-27-methyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10(15),11,13,19,21,23,25(30),26,28-dodecaen-12-yl)-N,N,3-trimethylhepta-1,3,5-trien-1-amine.
What is the SMILES notation for (1Z,3Z,5Z)-4-(7-tert-butyl-27-methyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10(15),11,13,19,21,23,25(30),26,28-dodecaen-12-yl)-N,N,3-trimethylhepta-1,3,5-trien-1-amine?
The canonical SMILES for (1Z,3Z,5Z)-4-(7-tert-butyl-27-methyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10(15),11,13,19,21,23,25(30),26,28-dodecaen-12-yl)-N,N,3-trimethylhepta-1,3,5-trien-1-amine is C/C=C\C(=C(C)\C=C/N(C)C)c1ccc2c(c1)-c1cc(C(C)(C)C)cc[n+]1CCC1C(CC2)c2ccccc2-c2cc(C)cc[n+]21.
What is the InChIKey of (1Z,3Z,5Z)-4-(7-tert-butyl-27-methyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10(15),11,13,19,21,23,25(30),26,28-dodecaen-12-yl)-N,N,3-trimethylhepta-1,3,5-trien-1-amine?
The InChIKey is SVVHOXQYOYLGJS-YEPNBHTASA-N. The full InChI is InChI=1S/C43H51N3/c1-9-12-35(31(3)20-23-44(7)8)33-16-15-32-17-18-38-36-13-10-11-14-37(36)42-27-30(2)19-26-46(42)40(38)22-25-45-24-21-34(43(4,5)6)29-41(45)39(32)28-33/h9-16,19-21,23-24,26-29,38,40H,17-18,22,25H2,1-8H3/q+2/b12-9-,23-20-,35-31-.
What are the key properties of (1Z,3Z,5Z)-4-(7-tert-butyl-27-methyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10(15),11,13,19,21,23,25(30),26,28-dodecaen-12-yl)-N,N,3-trimethylhepta-1,3,5-trien-1-amine?
(1Z,3Z,5Z)-4-(7-tert-butyl-27-methyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10(15),11,13,19,21,23,25(30),26,28-dodecaen-12-yl)-N,N,3-trimethylhepta-1,3,5-trien-1-amine has a molecular weight of 609.90 g/mol, XLogP of 9.30, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z,5Z)-4-(7-tert-butyl-27-methyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10(15),11,13,19,21,23,25(30),26,28-dodecaen-12-yl)-N,N,3-trimethylhepta-1,3,5-trien-1-amine is sourced from PubChem (CID 175620559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).