2-(dec-2-ynylamino)-6-[7-[(1,4-dioxonaphthalen-2-yl)amino]hept-4-ynyl]naphthalene-1,4-dione

C37H38N2O4 — CID 146335422

IUPAC2-(dec-2-ynylamino)-6-[7-[(1,4-dioxonaphthalen-2-yl)amino]hept-4-ynyl]naphthalene-1,4-dione
SMILESCCCCCCCC#CCNC1=CC(=O)c2cc(CCCC#CCCNC3=CC(=O)c4ccccc4C3=O)ccc2C1=O
InChIInChI=1S/C37H38N2O4/c1-2-3-4-5-6-7-10-15-22-39-33-26-35(41)31-24-27(20-21-30(31)37(33)43)17-12-9-8-11-16-23-38-32-25-34(40)28-18-13-14-19-29(28)36(32)42/h13-14,18-21,24-26,38-39H,2-7,9,12,16-17,22-23H2,1H3
InChIKeyXLEGKWKMTRSQGM-UHFFFAOYSA-N
MW574.72 g/mol
LogP6.17
Rot. Bonds13

About 2-(dec-2-ynylamino)-6-[7-[(1,4-dioxonaphthalen-2-yl)amino]hept-4-ynyl]naphthalene-1,4-dione

2-(dec-2-ynylamino)-6-[7-[(1,4-dioxonaphthalen-2-yl)amino]hept-4-ynyl]naphthalene-1,4-dione (PubChem CID 146335422) has the molecular formula C37H38N2O4 and a molecular weight of 574.72 g/mol. Its IUPAC name is 2-(dec-2-ynylamino)-6-[7-[(1,4-dioxonaphthalen-2-yl)amino]hept-4-ynyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(dec-2-ynylamino)-6-[7-[(1,4-dioxonaphthalen-2-yl)amino]hept-4-ynyl]naphthalene-1,4-dione
PubChem CID146335422
Molecular FormulaC37H38N2O4
Molecular Weight574.72 g/mol
Exact Mass574.28
IUPAC Name2-(dec-2-ynylamino)-6-[7-[(1,4-dioxonaphthalen-2-yl)amino]hept-4-ynyl]naphthalene-1,4-dione
SMILESCCCCCCCC#CCNC1=CC(=O)c2cc(CCCC#CCCNC3=CC(=O)c4ccccc4C3=O)ccc2C1=O
InChIInChI=1S/C37H38N2O4/c1-2-3-4-5-6-7-10-15-22-39-33-26-35(41)31-24-27(20-21-30(31)37(33)43)17-12-9-8-11-16-23-38-32-25-34(40)28-18-13-14-19-29(28)36(32)42/h13-14,18-21,24-26,38-39H,2-7,9,12,16-17,22-23H2,1H3
InChIKeyXLEGKWKMTRSQGM-UHFFFAOYSA-N
XLogP6.17
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.72
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dec-2-ynylamino)-6-[7-[(1,4-dioxonaphthalen-2-yl)amino]hept-4-ynyl]naphthalene-1,4-dione?
The IUPAC name of 2-(dec-2-ynylamino)-6-[7-[(1,4-dioxonaphthalen-2-yl)amino]hept-4-ynyl]naphthalene-1,4-dione (CID 146335422) is 2-(dec-2-ynylamino)-6-[7-[(1,4-dioxonaphthalen-2-yl)amino]hept-4-ynyl]naphthalene-1,4-dione.
What is the SMILES notation for 2-(dec-2-ynylamino)-6-[7-[(1,4-dioxonaphthalen-2-yl)amino]hept-4-ynyl]naphthalene-1,4-dione?
The canonical SMILES for 2-(dec-2-ynylamino)-6-[7-[(1,4-dioxonaphthalen-2-yl)amino]hept-4-ynyl]naphthalene-1,4-dione is CCCCCCCC#CCNC1=CC(=O)c2cc(CCCC#CCCNC3=CC(=O)c4ccccc4C3=O)ccc2C1=O.
What is the InChIKey of 2-(dec-2-ynylamino)-6-[7-[(1,4-dioxonaphthalen-2-yl)amino]hept-4-ynyl]naphthalene-1,4-dione?
The InChIKey is XLEGKWKMTRSQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2O4/c1-2-3-4-5-6-7-10-15-22-39-33-26-35(41)31-24-27(20-21-30(31)37(33)43)17-12-9-8-11-16-23-38-32-25-34(40)28-18-13-14-19-29(28)36(32)42/h13-14,18-21,24-26,38-39H,2-7,9,12,16-17,22-23H2,1H3.
What are the key properties of 2-(dec-2-ynylamino)-6-[7-[(1,4-dioxonaphthalen-2-yl)amino]hept-4-ynyl]naphthalene-1,4-dione?
2-(dec-2-ynylamino)-6-[7-[(1,4-dioxonaphthalen-2-yl)amino]hept-4-ynyl]naphthalene-1,4-dione has a molecular weight of 574.72 g/mol, XLogP of 6.17, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dec-2-ynylamino)-6-[7-[(1,4-dioxonaphthalen-2-yl)amino]hept-4-ynyl]naphthalene-1,4-dione is sourced from PubChem (CID 146335422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).