N-methyl-7-[3-(octadecylamino)buta-1,3-dien-2-yl]-4-propan-2-ylsulfanylcyclohepta-1,3,6-trien-1-amine

C33H58N2S — CID 137414311

IUPACN-methyl-7-[3-(octadecylamino)buta-1,3-dien-2-yl]-4-propan-2-ylsulfanylcyclohepta-1,3,6-trien-1-amine
SMILESC=C(NCCCCCCCCCCCCCCCCCC)C(=C)C1=CCC(SC(C)C)=CC=C1NC
InChIInChI=1S/C33H58N2S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-35-30(5)29(4)32-25-23-31(36-28(2)3)24-26-33(32)34-6/h24-26,28,34-35H,4-5,7-23,27H2,1-3,6H3
InChIKeyRGAVDNCCDRUSHS-UHFFFAOYSA-N
MW514.91 g/mol
LogP10.37
Rot. Bonds23

About N-methyl-7-[3-(octadecylamino)buta-1,3-dien-2-yl]-4-propan-2-ylsulfanylcyclohepta-1,3,6-trien-1-amine

N-methyl-7-[3-(octadecylamino)buta-1,3-dien-2-yl]-4-propan-2-ylsulfanylcyclohepta-1,3,6-trien-1-amine (PubChem CID 137414311) has the molecular formula C33H58N2S and a molecular weight of 514.91 g/mol. Its IUPAC name is N-methyl-7-[3-(octadecylamino)buta-1,3-dien-2-yl]-4-propan-2-ylsulfanylcyclohepta-1,3,6-trien-1-amine.

Molecular Properties

Compound NameN-methyl-7-[3-(octadecylamino)buta-1,3-dien-2-yl]-4-propan-2-ylsulfanylcyclohepta-1,3,6-trien-1-amine
PubChem CID137414311
Molecular FormulaC33H58N2S
Molecular Weight514.91 g/mol
Exact Mass514.43
IUPAC NameN-methyl-7-[3-(octadecylamino)buta-1,3-dien-2-yl]-4-propan-2-ylsulfanylcyclohepta-1,3,6-trien-1-amine
SMILESC=C(NCCCCCCCCCCCCCCCCCC)C(=C)C1=CCC(SC(C)C)=CC=C1NC
InChIInChI=1S/C33H58N2S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-35-30(5)29(4)32-25-23-31(36-28(2)3)24-26-33(32)34-6/h24-26,28,34-35H,4-5,7-23,27H2,1-3,6H3
InChIKeyRGAVDNCCDRUSHS-UHFFFAOYSA-N
XLogP10.37
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.91
LogP ≤ 510.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-methyl-7-[3-(octadecylamino)buta-1,3-dien-2-yl]-4-propan-2-ylsulfanylcyclohepta-1,3,6-trien-1-amine?
The IUPAC name of N-methyl-7-[3-(octadecylamino)buta-1,3-dien-2-yl]-4-propan-2-ylsulfanylcyclohepta-1,3,6-trien-1-amine (CID 137414311) is N-methyl-7-[3-(octadecylamino)buta-1,3-dien-2-yl]-4-propan-2-ylsulfanylcyclohepta-1,3,6-trien-1-amine.
What is the SMILES notation for N-methyl-7-[3-(octadecylamino)buta-1,3-dien-2-yl]-4-propan-2-ylsulfanylcyclohepta-1,3,6-trien-1-amine?
The canonical SMILES for N-methyl-7-[3-(octadecylamino)buta-1,3-dien-2-yl]-4-propan-2-ylsulfanylcyclohepta-1,3,6-trien-1-amine is C=C(NCCCCCCCCCCCCCCCCCC)C(=C)C1=CCC(SC(C)C)=CC=C1NC.
What is the InChIKey of N-methyl-7-[3-(octadecylamino)buta-1,3-dien-2-yl]-4-propan-2-ylsulfanylcyclohepta-1,3,6-trien-1-amine?
The InChIKey is RGAVDNCCDRUSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58N2S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-35-30(5)29(4)32-25-23-31(36-28(2)3)24-26-33(32)34-6/h24-26,28,34-35H,4-5,7-23,27H2,1-3,6H3.
What are the key properties of N-methyl-7-[3-(octadecylamino)buta-1,3-dien-2-yl]-4-propan-2-ylsulfanylcyclohepta-1,3,6-trien-1-amine?
N-methyl-7-[3-(octadecylamino)buta-1,3-dien-2-yl]-4-propan-2-ylsulfanylcyclohepta-1,3,6-trien-1-amine has a molecular weight of 514.91 g/mol, XLogP of 10.37, 23 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-7-[3-(octadecylamino)buta-1,3-dien-2-yl]-4-propan-2-ylsulfanylcyclohepta-1,3,6-trien-1-amine is sourced from PubChem (CID 137414311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).