4,11-bis(5-aminopentylamino)-N-[3-(diaminomethylideneamino)propyl]-5,10-dioxonaphtho[2,3-f][1]benzothiole-2-carboxamide

C31H42N8O3S — CID 142767299

IUPAC4,11-bis(5-aminopentylamino)-N-[3-(diaminomethylideneamino)propyl]-5,10-dioxonaphtho[2,3-f][1]benzothiole-2-carboxamide
SMILESNCCCCCNc1c2c(c(NCCCCCN)c3sc(C(=O)NCCCN=C(N)N)cc13)C(=O)c1ccccc1C2=O
InChIInChI=1S/C31H42N8O3S/c32-12-5-1-7-14-36-25-21-18-22(30(42)38-16-9-17-39-31(34)35)43-29(21)26(37-15-8-2-6-13-33)24-23(25)27(40)19-10-3-4-11-20(19)28(24)41/h3-4,10-11,18,36-37H,1-2,5-9,12-17,32-33H2,(H,38,42)(H4,34,35,39)
InChIKeyJUUMYWYXVRXHLC-UHFFFAOYSA-N
MW606.80 g/mol
LogP3.15
Rot. Bonds17

About 4,11-bis(5-aminopentylamino)-N-[3-(diaminomethylideneamino)propyl]-5,10-dioxonaphtho[2,3-f][1]benzothiole-2-carboxamide

4,11-bis(5-aminopentylamino)-N-[3-(diaminomethylideneamino)propyl]-5,10-dioxonaphtho[2,3-f][1]benzothiole-2-carboxamide (PubChem CID 142767299) has the molecular formula C31H42N8O3S and a molecular weight of 606.80 g/mol. Its IUPAC name is 4,11-bis(5-aminopentylamino)-N-[3-(diaminomethylideneamino)propyl]-5,10-dioxonaphtho[2,3-f][1]benzothiole-2-carboxamide.

Molecular Properties

Compound Name4,11-bis(5-aminopentylamino)-N-[3-(diaminomethylideneamino)propyl]-5,10-dioxonaphtho[2,3-f][1]benzothiole-2-carboxamide
PubChem CID142767299
Molecular FormulaC31H42N8O3S
Molecular Weight606.80 g/mol
Exact Mass606.31
IUPAC Name4,11-bis(5-aminopentylamino)-N-[3-(diaminomethylideneamino)propyl]-5,10-dioxonaphtho[2,3-f][1]benzothiole-2-carboxamide
SMILESNCCCCCNc1c2c(c(NCCCCCN)c3sc(C(=O)NCCCN=C(N)N)cc13)C(=O)c1ccccc1C2=O
InChIInChI=1S/C31H42N8O3S/c32-12-5-1-7-14-36-25-21-18-22(30(42)38-16-9-17-39-31(34)35)43-29(21)26(37-15-8-2-6-13-33)24-23(25)27(40)19-10-3-4-11-20(19)28(24)41/h3-4,10-11,18,36-37H,1-2,5-9,12-17,32-33H2,(H,38,42)(H4,34,35,39)
InChIKeyJUUMYWYXVRXHLC-UHFFFAOYSA-N
XLogP3.15
TPSA203.74 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.80
LogP ≤ 53.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,11-bis(5-aminopentylamino)-N-[3-(diaminomethylideneamino)propyl]-5,10-dioxonaphtho[2,3-f][1]benzothiole-2-carboxamide?
The IUPAC name of 4,11-bis(5-aminopentylamino)-N-[3-(diaminomethylideneamino)propyl]-5,10-dioxonaphtho[2,3-f][1]benzothiole-2-carboxamide (CID 142767299) is 4,11-bis(5-aminopentylamino)-N-[3-(diaminomethylideneamino)propyl]-5,10-dioxonaphtho[2,3-f][1]benzothiole-2-carboxamide.
What is the SMILES notation for 4,11-bis(5-aminopentylamino)-N-[3-(diaminomethylideneamino)propyl]-5,10-dioxonaphtho[2,3-f][1]benzothiole-2-carboxamide?
The canonical SMILES for 4,11-bis(5-aminopentylamino)-N-[3-(diaminomethylideneamino)propyl]-5,10-dioxonaphtho[2,3-f][1]benzothiole-2-carboxamide is NCCCCCNc1c2c(c(NCCCCCN)c3sc(C(=O)NCCCN=C(N)N)cc13)C(=O)c1ccccc1C2=O.
What is the InChIKey of 4,11-bis(5-aminopentylamino)-N-[3-(diaminomethylideneamino)propyl]-5,10-dioxonaphtho[2,3-f][1]benzothiole-2-carboxamide?
The InChIKey is JUUMYWYXVRXHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N8O3S/c32-12-5-1-7-14-36-25-21-18-22(30(42)38-16-9-17-39-31(34)35)43-29(21)26(37-15-8-2-6-13-33)24-23(25)27(40)19-10-3-4-11-20(19)28(24)41/h3-4,10-11,18,36-37H,1-2,5-9,12-17,32-33H2,(H,38,42)(H4,34,35,39).
What are the key properties of 4,11-bis(5-aminopentylamino)-N-[3-(diaminomethylideneamino)propyl]-5,10-dioxonaphtho[2,3-f][1]benzothiole-2-carboxamide?
4,11-bis(5-aminopentylamino)-N-[3-(diaminomethylideneamino)propyl]-5,10-dioxonaphtho[2,3-f][1]benzothiole-2-carboxamide has a molecular weight of 606.80 g/mol, XLogP of 3.15, 17 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-bis(5-aminopentylamino)-N-[3-(diaminomethylideneamino)propyl]-5,10-dioxonaphtho[2,3-f][1]benzothiole-2-carboxamide is sourced from PubChem (CID 142767299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).