(E)-N-[(13-methyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]-1-thiophen-2-ylethanimine

C18H19N6OS2+ — CID 7377718

IUPAC(E)-N-[(13-methyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]-1-thiophen-2-ylethanimine
SMILESC/C(=N\OCc1nc2c3c4c(sc3ncn2n1)C[NH+](C)CC4)c1cccs1
InChIInChI=1S/C18H18N6OS2/c1-11(13-4-3-7-26-13)22-25-9-15-20-17-16-12-5-6-23(2)8-14(12)27-18(16)19-10-24(17)21-15/h3-4,7,10H,5-6,8-9H2,1-2H3/p+1/b22-11+
InChIKeyBTDHDNHRLWSKQH-SSDVNMTOSA-O
MW399.53 g/mol
LogP1.91
Rot. Bonds4

About (E)-N-[(13-methyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]-1-thiophen-2-ylethanimine

(E)-N-[(13-methyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]-1-thiophen-2-ylethanimine (PubChem CID 7377718) has the molecular formula C18H19N6OS2+ and a molecular weight of 399.53 g/mol. Its IUPAC name is (E)-N-[(13-methyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]-1-thiophen-2-ylethanimine.

Molecular Properties

Compound Name(E)-N-[(13-methyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]-1-thiophen-2-ylethanimine
PubChem CID7377718
Molecular FormulaC18H19N6OS2+
Molecular Weight399.53 g/mol
Exact Mass399.11
IUPAC Name(E)-N-[(13-methyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]-1-thiophen-2-ylethanimine
SMILESC/C(=N\OCc1nc2c3c4c(sc3ncn2n1)C[NH+](C)CC4)c1cccs1
InChIInChI=1S/C18H18N6OS2/c1-11(13-4-3-7-26-13)22-25-9-15-20-17-16-12-5-6-23(2)8-14(12)27-18(16)19-10-24(17)21-15/h3-4,7,10H,5-6,8-9H2,1-2H3/p+1/b22-11+
InChIKeyBTDHDNHRLWSKQH-SSDVNMTOSA-O
XLogP1.91
TPSA69.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-N-[(13-methyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]-1-thiophen-2-ylethanimine with MolForge

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Related Compounds

N-[(13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]-1-thiophen-2-ylethanimine
CID 3696922
N-[[10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-thiophen-2-ylethanimine
CID 5166983
1-(3,4-dimethoxyphenyl)-N-[(13-propyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]ethanimine
CID 3892507
4-(2,4-dichlorophenyl)-13-methyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 7641894
5,5-dimethyl-9-phenyl-13-[[(E)-1-thiophen-2-ylethylideneamino]oxymethyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 6083737
15-[(2,6-dimethylphenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene
CID 3721134
15-[(4-methylphenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene
CID 1149370
4-[(2,6-dimethylphenoxy)methyl]-13-propan-2-yl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4895644
9-(3,4-dimethoxyphenyl)-5,5-dimethyl-13-[[(E)-1-thiophen-2-ylethylideneamino]oxymethyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 44664688
(Z)-N-[(10-benzyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]-1-phenylethanimine
CID 6385549
4-[(3,4-dichlorophenoxy)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
CID 4773523
1-(4-chlorophenyl)-N-[(13-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]methanimine
CID 4898360

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(13-methyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]-1-thiophen-2-ylethanimine?
The IUPAC name of (E)-N-[(13-methyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]-1-thiophen-2-ylethanimine (CID 7377718) is (E)-N-[(13-methyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]-1-thiophen-2-ylethanimine.
What is the SMILES notation for (E)-N-[(13-methyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]-1-thiophen-2-ylethanimine?
The canonical SMILES for (E)-N-[(13-methyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]-1-thiophen-2-ylethanimine is C/C(=N\OCc1nc2c3c4c(sc3ncn2n1)C[NH+](C)CC4)c1cccs1.
What is the InChIKey of (E)-N-[(13-methyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]-1-thiophen-2-ylethanimine?
The InChIKey is BTDHDNHRLWSKQH-SSDVNMTOSA-O. The full InChI is InChI=1S/C18H18N6OS2/c1-11(13-4-3-7-26-13)22-25-9-15-20-17-16-12-5-6-23(2)8-14(12)27-18(16)19-10-24(17)21-15/h3-4,7,10H,5-6,8-9H2,1-2H3/p+1/b22-11+.
What are the key properties of (E)-N-[(13-methyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]-1-thiophen-2-ylethanimine?
(E)-N-[(13-methyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]-1-thiophen-2-ylethanimine has a molecular weight of 399.53 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(13-methyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]-1-thiophen-2-ylethanimine is sourced from PubChem (CID 7377718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).