3-[[[3-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-3-methylbut-1-en-2-yl]-prop-1-en-2-ylamino]methyl]-N-methyl-N-pentylaniline

C34H46N2 — CID 145461780

IUPAC3-[[[3-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-3-methylbut-1-en-2-yl]-prop-1-en-2-ylamino]methyl]-N-methyl-N-pentylaniline
SMILESC=C/C=C\C(=C/C)c1cccc(C(C)(C)C(=C)N(Cc2cccc(N(C)CCCCC)c2)C(=C)C)c1
InChIInChI=1S/C34H46N2/c1-10-13-15-23-35(9)33-22-16-18-29(24-33)26-36(27(4)5)28(6)34(7,8)32-21-17-20-31(25-32)30(12-3)19-14-11-2/h11-12,14,16-22,24-25H,2,4,6,10,13,15,23,26H2,1,3,5,7-9H3/b19-14-,30-12+
InChIKeyVHPKDVMPMAIECN-HSNQBBTQSA-N
MW482.76 g/mol
LogP9.29
Rot. Bonds14

About 3-[[[3-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-3-methylbut-1-en-2-yl]-prop-1-en-2-ylamino]methyl]-N-methyl-N-pentylaniline

3-[[[3-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-3-methylbut-1-en-2-yl]-prop-1-en-2-ylamino]methyl]-N-methyl-N-pentylaniline (PubChem CID 145461780) has the molecular formula C34H46N2 and a molecular weight of 482.76 g/mol. Its IUPAC name is 3-[[[3-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-3-methylbut-1-en-2-yl]-prop-1-en-2-ylamino]methyl]-N-methyl-N-pentylaniline.

Molecular Properties

Compound Name3-[[[3-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-3-methylbut-1-en-2-yl]-prop-1-en-2-ylamino]methyl]-N-methyl-N-pentylaniline
PubChem CID145461780
Molecular FormulaC34H46N2
Molecular Weight482.76 g/mol
Exact Mass482.37
IUPAC Name3-[[[3-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-3-methylbut-1-en-2-yl]-prop-1-en-2-ylamino]methyl]-N-methyl-N-pentylaniline
SMILESC=C/C=C\C(=C/C)c1cccc(C(C)(C)C(=C)N(Cc2cccc(N(C)CCCCC)c2)C(=C)C)c1
InChIInChI=1S/C34H46N2/c1-10-13-15-23-35(9)33-22-16-18-29(24-33)26-36(27(4)5)28(6)34(7,8)32-21-17-20-31(25-32)30(12-3)19-14-11-2/h11-12,14,16-22,24-25H,2,4,6,10,13,15,23,26H2,1,3,5,7-9H3/b19-14-,30-12+
InChIKeyVHPKDVMPMAIECN-HSNQBBTQSA-N
XLogP9.29
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.76
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[[3-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-3-methylbut-1-en-2-yl]-prop-1-en-2-ylamino]methyl]-N-methyl-N-pentylaniline?
The IUPAC name of 3-[[[3-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-3-methylbut-1-en-2-yl]-prop-1-en-2-ylamino]methyl]-N-methyl-N-pentylaniline (CID 145461780) is 3-[[[3-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-3-methylbut-1-en-2-yl]-prop-1-en-2-ylamino]methyl]-N-methyl-N-pentylaniline.
What is the SMILES notation for 3-[[[3-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-3-methylbut-1-en-2-yl]-prop-1-en-2-ylamino]methyl]-N-methyl-N-pentylaniline?
The canonical SMILES for 3-[[[3-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-3-methylbut-1-en-2-yl]-prop-1-en-2-ylamino]methyl]-N-methyl-N-pentylaniline is C=C/C=C\C(=C/C)c1cccc(C(C)(C)C(=C)N(Cc2cccc(N(C)CCCCC)c2)C(=C)C)c1.
What is the InChIKey of 3-[[[3-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-3-methylbut-1-en-2-yl]-prop-1-en-2-ylamino]methyl]-N-methyl-N-pentylaniline?
The InChIKey is VHPKDVMPMAIECN-HSNQBBTQSA-N. The full InChI is InChI=1S/C34H46N2/c1-10-13-15-23-35(9)33-22-16-18-29(24-33)26-36(27(4)5)28(6)34(7,8)32-21-17-20-31(25-32)30(12-3)19-14-11-2/h11-12,14,16-22,24-25H,2,4,6,10,13,15,23,26H2,1,3,5,7-9H3/b19-14-,30-12+.
What are the key properties of 3-[[[3-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-3-methylbut-1-en-2-yl]-prop-1-en-2-ylamino]methyl]-N-methyl-N-pentylaniline?
3-[[[3-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-3-methylbut-1-en-2-yl]-prop-1-en-2-ylamino]methyl]-N-methyl-N-pentylaniline has a molecular weight of 482.76 g/mol, XLogP of 9.29, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-3-methylbut-1-en-2-yl]-prop-1-en-2-ylamino]methyl]-N-methyl-N-pentylaniline is sourced from PubChem (CID 145461780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).