N'-[(Z)-[(Z)-1,4-diamino-5-[amino-[4-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]butyl]amino]pent-4-enylidene]amino]benzenecarboximidamide

C32H43N11 — CID 177324261

IUPACN'-[(Z)-[(Z)-1,4-diamino-5-[amino-[4-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]butyl]amino]pent-4-enylidene]amino]benzenecarboximidamide
SMILESCN1Cc2ccccc2/C(N(N)CCCCN(N)/C=C(\N)CC/C(N)=N/N=C(\N)c2ccccc2)=C(/N)c2ccccc21
InChIInChI=1S/C32H43N11/c1-41-21-24-13-5-6-14-26(24)31(30(35)27-15-7-8-16-28(27)41)43(38)20-10-9-19-42(37)22-25(33)17-18-29(34)39-40-32(36)23-11-3-2-4-12-23/h2-8,11-16,22H,9-10,17-21,33,35,37-38H2,1H3,(H2,34,39)(H2,36,40)/b25-22-,31-30-
InChIKeyIGROAIWXIGLENJ-FJJVQVSESA-N
MW581.77 g/mol
LogP2.81
Rot. Bonds12

About N'-[(Z)-[(Z)-1,4-diamino-5-[amino-[4-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]butyl]amino]pent-4-enylidene]amino]benzenecarboximidamide

N'-[(Z)-[(Z)-1,4-diamino-5-[amino-[4-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]butyl]amino]pent-4-enylidene]amino]benzenecarboximidamide (PubChem CID 177324261) has the molecular formula C32H43N11 and a molecular weight of 581.77 g/mol. Its IUPAC name is N'-[(Z)-[(Z)-1,4-diamino-5-[amino-[4-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]butyl]amino]pent-4-enylidene]amino]benzenecarboximidamide.

Molecular Properties

Compound NameN'-[(Z)-[(Z)-1,4-diamino-5-[amino-[4-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]butyl]amino]pent-4-enylidene]amino]benzenecarboximidamide
PubChem CID177324261
Molecular FormulaC32H43N11
Molecular Weight581.77 g/mol
Exact Mass581.37
IUPAC NameN'-[(Z)-[(Z)-1,4-diamino-5-[amino-[4-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]butyl]amino]pent-4-enylidene]amino]benzenecarboximidamide
SMILESCN1Cc2ccccc2/C(N(N)CCCCN(N)/C=C(\N)CC/C(N)=N/N=C(\N)c2ccccc2)=C(/N)c2ccccc21
InChIInChI=1S/C32H43N11/c1-41-21-24-13-5-6-14-26(24)31(30(35)27-15-7-8-16-28(27)41)43(38)20-10-9-19-42(37)22-25(33)17-18-29(34)39-40-32(36)23-11-3-2-4-12-23/h2-8,11-16,22H,9-10,17-21,33,35,37-38H2,1H3,(H2,34,39)(H2,36,40)/b25-22-,31-30-
InChIKeyIGROAIWXIGLENJ-FJJVQVSESA-N
XLogP2.81
TPSA190.56 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.77
LogP ≤ 52.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-[(Z)-[(Z)-1,4-diamino-5-[amino-[4-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]butyl]amino]pent-4-enylidene]amino]benzenecarboximidamide with MolForge

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Launch Full Analysis

Related Compounds

(11Z)-11-[amino(phosphanyl)amino]-5-methyl-6H-benzo[c][1]benzazocin-12-amine;ethane
CID 144590175
ethane;(11Z)-5-methyl-6H-benzo[c][1]benzazocine-11,12-diamine
CID 155741393
2-[[(11Z)-5-acetyl-12-amino-6H-benzo[c][1]benzazocin-11-yl]-aminoamino]acetamide;ethane
CID 142291738
2-amino-6-[amino-[(11Z)-11-amino-5-(6-oxooctanoyl)-6H-benzo[c][1]benzazocin-12-yl]amino]hexanoic acid
CID 167499568
2-[amino-[(11Z)-12-amino-5-(4-nitroso-4-oxobutanoyl)-6H-benzo[c][1]benzazocin-11-yl]amino]ethyl 2-methylpropanoate
CID 175630088
(3Z)-N,N-dimethyl-3-(5-methyl-6H-benzo[c][1]benzazepin-11-ylidene)propan-1-amine
CID 10062940
(Z)-N-[5-[(11Z)-12-amino-11-[amino-[3-methyl-3-(methylaminomethoxy)butyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentyl]-N-methyl-4-oxobut-2-enamide
CID 144960929
1-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]ethanone
CID 145302097
(11Z)-11-[amino(ethyl)amino]-5-propan-2-yl-6H-benzo[c][1]benzazocin-12-amine;(11Z)-12-[amino(propan-2-yl)amino]-5-propan-2-yl-6H-benzo[c][1]benzazocin-11-amine
CID 176693708
N-[3-[(11Z)-12-amino-11-[amino(2-methoxyethyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-4-methoxy-4-methylpentanamide
CID 175626188
2-[[(11Z)-5-acetyl-12-amino-6H-benzo[c][1]benzazocin-11-yl]-aminoamino]ethyl N-[5-(methylsulfanylamino)-6-oxoheptyl]carbamate;ethane
CID 166157832
4-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-N-butyl-4-oxobutanamide
CID 178091009

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[(Z)-1,4-diamino-5-[amino-[4-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]butyl]amino]pent-4-enylidene]amino]benzenecarboximidamide?
The IUPAC name of N'-[(Z)-[(Z)-1,4-diamino-5-[amino-[4-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]butyl]amino]pent-4-enylidene]amino]benzenecarboximidamide (CID 177324261) is N'-[(Z)-[(Z)-1,4-diamino-5-[amino-[4-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]butyl]amino]pent-4-enylidene]amino]benzenecarboximidamide.
What is the SMILES notation for N'-[(Z)-[(Z)-1,4-diamino-5-[amino-[4-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]butyl]amino]pent-4-enylidene]amino]benzenecarboximidamide?
The canonical SMILES for N'-[(Z)-[(Z)-1,4-diamino-5-[amino-[4-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]butyl]amino]pent-4-enylidene]amino]benzenecarboximidamide is CN1Cc2ccccc2/C(N(N)CCCCN(N)/C=C(\N)CC/C(N)=N/N=C(\N)c2ccccc2)=C(/N)c2ccccc21.
What is the InChIKey of N'-[(Z)-[(Z)-1,4-diamino-5-[amino-[4-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]butyl]amino]pent-4-enylidene]amino]benzenecarboximidamide?
The InChIKey is IGROAIWXIGLENJ-FJJVQVSESA-N. The full InChI is InChI=1S/C32H43N11/c1-41-21-24-13-5-6-14-26(24)31(30(35)27-15-7-8-16-28(27)41)43(38)20-10-9-19-42(37)22-25(33)17-18-29(34)39-40-32(36)23-11-3-2-4-12-23/h2-8,11-16,22H,9-10,17-21,33,35,37-38H2,1H3,(H2,34,39)(H2,36,40)/b25-22-,31-30-.
What are the key properties of N'-[(Z)-[(Z)-1,4-diamino-5-[amino-[4-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]butyl]amino]pent-4-enylidene]amino]benzenecarboximidamide?
N'-[(Z)-[(Z)-1,4-diamino-5-[amino-[4-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]butyl]amino]pent-4-enylidene]amino]benzenecarboximidamide has a molecular weight of 581.77 g/mol, XLogP of 2.81, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[(Z)-1,4-diamino-5-[amino-[4-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]butyl]amino]pent-4-enylidene]amino]benzenecarboximidamide is sourced from PubChem (CID 177324261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).