8-amino-2,5-bis(butylamino)-3-chloronaphthalene-1,4-dione

C18H24ClN3O2 — CID 13277882

IUPAC8-amino-2,5-bis(butylamino)-3-chloronaphthalene-1,4-dione
SMILESCCCCNC1=C(Cl)C(=O)c2c(NCCCC)ccc(N)c2C1=O
InChIInChI=1S/C18H24ClN3O2/c1-3-5-9-21-12-8-7-11(20)13-14(12)17(23)15(19)16(18(13)24)22-10-6-4-2/h7-8,21-22H,3-6,9-10,20H2,1-2H3
InChIKeyUUQHGRJCNSARPS-UHFFFAOYSA-N
MW349.86 g/mol
LogP3.70
Rot. Bonds8

About 8-amino-2,5-bis(butylamino)-3-chloronaphthalene-1,4-dione

8-amino-2,5-bis(butylamino)-3-chloronaphthalene-1,4-dione (PubChem CID 13277882) has the molecular formula C18H24ClN3O2 and a molecular weight of 349.86 g/mol. Its IUPAC name is 8-amino-2,5-bis(butylamino)-3-chloronaphthalene-1,4-dione.

Molecular Properties

Compound Name8-amino-2,5-bis(butylamino)-3-chloronaphthalene-1,4-dione
PubChem CID13277882
Molecular FormulaC18H24ClN3O2
Molecular Weight349.86 g/mol
Exact Mass349.16
IUPAC Name8-amino-2,5-bis(butylamino)-3-chloronaphthalene-1,4-dione
SMILESCCCCNC1=C(Cl)C(=O)c2c(NCCCC)ccc(N)c2C1=O
InChIInChI=1S/C18H24ClN3O2/c1-3-5-9-21-12-8-7-11(20)13-14(12)17(23)15(19)16(18(13)24)22-10-6-4-2/h7-8,21-22H,3-6,9-10,20H2,1-2H3
InChIKeyUUQHGRJCNSARPS-UHFFFAOYSA-N
XLogP3.70
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-amino-2,5-bis(butylamino)-3-chloronaphthalene-1,4-dione?
The IUPAC name of 8-amino-2,5-bis(butylamino)-3-chloronaphthalene-1,4-dione (CID 13277882) is 8-amino-2,5-bis(butylamino)-3-chloronaphthalene-1,4-dione.
What is the SMILES notation for 8-amino-2,5-bis(butylamino)-3-chloronaphthalene-1,4-dione?
The canonical SMILES for 8-amino-2,5-bis(butylamino)-3-chloronaphthalene-1,4-dione is CCCCNC1=C(Cl)C(=O)c2c(NCCCC)ccc(N)c2C1=O.
What is the InChIKey of 8-amino-2,5-bis(butylamino)-3-chloronaphthalene-1,4-dione?
The InChIKey is UUQHGRJCNSARPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O2/c1-3-5-9-21-12-8-7-11(20)13-14(12)17(23)15(19)16(18(13)24)22-10-6-4-2/h7-8,21-22H,3-6,9-10,20H2,1-2H3.
What are the key properties of 8-amino-2,5-bis(butylamino)-3-chloronaphthalene-1,4-dione?
8-amino-2,5-bis(butylamino)-3-chloronaphthalene-1,4-dione has a molecular weight of 349.86 g/mol, XLogP of 3.70, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-2,5-bis(butylamino)-3-chloronaphthalene-1,4-dione is sourced from PubChem (CID 13277882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).