N-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine

C30H40N4O — CID 155518393

IUPACN-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCOc1ccc(-c2ccc3c(c2)c2cc(CNCCCN(C)C)ccc2n3CCCN(C)C)cc1
InChIInChI=1S/C30H40N4O/c1-32(2)17-6-16-31-22-23-8-14-29-27(20-23)28-21-25(24-9-12-26(35-5)13-10-24)11-15-30(28)34(29)19-7-18-33(3)4/h8-15,20-21,31H,6-7,16-19,22H2,1-5H3
InChIKeyGYQMMXMAWOCHPI-UHFFFAOYSA-N
MW472.68 g/mol
LogP5.46
Rot. Bonds12

About N-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine

N-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 155518393) has the molecular formula C30H40N4O and a molecular weight of 472.68 g/mol. Its IUPAC name is N-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID155518393
Molecular FormulaC30H40N4O
Molecular Weight472.68 g/mol
Exact Mass472.32
IUPAC NameN-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCOc1ccc(-c2ccc3c(c2)c2cc(CNCCCN(C)C)ccc2n3CCCN(C)C)cc1
InChIInChI=1S/C30H40N4O/c1-32(2)17-6-16-31-22-23-8-14-29-27(20-23)28-21-25(24-9-12-26(35-5)13-10-24)11-15-30(28)34(29)19-7-18-33(3)4/h8-15,20-21,31H,6-7,16-19,22H2,1-5H3
InChIKeyGYQMMXMAWOCHPI-UHFFFAOYSA-N
XLogP5.46
TPSA32.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.68
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine (CID 155518393) is N-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine is COc1ccc(-c2ccc3c(c2)c2cc(CNCCCN(C)C)ccc2n3CCCN(C)C)cc1.
What is the InChIKey of N-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is GYQMMXMAWOCHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O/c1-32(2)17-6-16-31-22-23-8-14-29-27(20-23)28-21-25(24-9-12-26(35-5)13-10-24)11-15-30(28)34(29)19-7-18-33(3)4/h8-15,20-21,31H,6-7,16-19,22H2,1-5H3.
What are the key properties of N-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine?
N-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 472.68 g/mol, XLogP of 5.46, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 155518393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).